-
2
-
-
0003546549
-
-
Berova N. Nakanishi K. Woody R.W. editors. New York: John Wiley & Sons, Inc
-
Berova N, Nakanishi K, Woody RW, editors. Circular dichroism: principles and applications. New York: John Wiley & Sons, Inc.; 2000.
-
(2000)
Circular Dichroism: Principles and Applications
-
-
-
3
-
-
0000073693
-
Infrared circular dichroism of C-H and C-D stretching vibrations: Observations
-
Holzwarth G, Hsu EC, Mosher HS, Faulkner TR, Moscowitz A,. Infrared circular dichroism of C-H and C-D stretching vibrations: observations. J Am Chem Soc 1974; 96: 252-253.
-
(1974)
J Am Chem Soc
, vol.96
, pp. 252-253
-
-
Holzwarth, G.1
Hsu, E.C.2
Mosher, H.S.3
Faulkner, T.R.4
Moscowitz, A.5
-
4
-
-
0001216493
-
Vibrational circular dichroism of 2,2,2-trifluoro-1-phenylethanol
-
Nafie LA, Cheng JC, Stephens PJ,. Vibrational circular dichroism of 2,2,2-trifluoro-1-phenylethanol. J Am Chem Soc 1975; 97: 3842-3843.
-
(1975)
J Am Chem Soc
, vol.97
, pp. 3842-3843
-
-
Nafie, L.A.1
Cheng, J.C.2
Stephens, P.J.3
-
5
-
-
33947087531
-
Raman scattering of circularly polarized light by optically active molecules
-
Barron LD, Bogaard MP, Buckingham AD,. Raman scattering of circularly polarized light by optically active molecules. J Am Chem Soc 1973; 95: 603-605.
-
(1973)
J Am Chem Soc
, vol.95
, pp. 603-605
-
-
Barron, L.D.1
Bogaard, M.P.2
Buckingham, A.D.3
-
6
-
-
84867885615
-
Raman circular intensity differential spectroscopy of (-)-α-pinene and (+)-phenylethylamine
-
Hug W, Kint S, Bailey GF, Scherer JR,. Raman circular intensity differential spectroscopy of (-)-α-pinene and (+)-phenylethylamine. J Am Chem Soc 1975; 97: 5590-5598.
-
(1975)
J Am Chem Soc
, vol.97
, pp. 5590-5598
-
-
Hug, W.1
Kint, S.2
Bailey, G.F.3
Scherer, J.R.4
-
7
-
-
68349085607
-
Comparison of vibrational circular dichroism instruments: Development of a new dispersive VCD
-
Lakhani A, Malon P, Keiderling TA,. Comparison of vibrational circular dichroism instruments: development of a new dispersive VCD. Appl Spectrosc 2009; 63 (7): 775-785.
-
(2009)
Appl Spectrosc
, vol.63
, Issue.7
, pp. 775-785
-
-
Lakhani, A.1
Malon, P.2
Keiderling, T.A.3
-
8
-
-
0001350667
-
A novel high-throughput Raman spectrometer for polarization difference measurements
-
Hug W, Hangartner G,. A novel high-throughput Raman spectrometer for polarization difference measurements. J Raman Spectrosc 1999; 30 (9): 841-852.
-
(1999)
J Raman Spectrosc
, vol.30
, Issue.9
, pp. 841-852
-
-
Hug, W.1
Hangartner, G.2
-
9
-
-
77952840800
-
Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples
-
Autschbach J,. Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples. Chirality 2009; 21: E116-E152.
-
(2009)
Chirality
, vol.21
-
-
Autschbach, J.1
-
10
-
-
30344460106
-
The ab initio calculation of optical rotation and electronic circular dichroism
-
Pecul M, Ruud K,. The ab initio calculation of optical rotation and electronic circular dichroism. Adv Quantum Chem 2005; 50: 185-212.
-
(2005)
Adv Quantum Chem
, vol.50
, pp. 185-212
-
-
Pecul, M.1
Ruud, K.2
-
11
-
-
0030580848
-
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
-
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ,. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory. Chem Phys Lett 1996; 252: 211-220.
-
(1996)
Chem Phys Lett
, vol.252
, pp. 211-220
-
-
Cheeseman, J.R.1
Frisch, M.J.2
Devlin, F.J.3
Stephens, P.J.4
-
12
-
-
36549037091
-
An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra
-
Liegeois V, Ruud K, Champagne BJ,. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. J Chem Phys 2007; 127: 204105.
-
(2007)
J Chem Phys
, vol.127
, pp. 204105
-
-
Liegeois, V.1
Ruud, K.2
Champagne, B.J.3
-
13
-
-
43249110090
-
Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules?
-
Polavarapu PL,. Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules? Chirality 2008; 20 (5): 664-72.
-
(2008)
Chirality
, vol.20
, Issue.5
, pp. 664-672
-
-
Polavarapu, P.L.1
-
14
-
-
84891570175
-
-
NY: John Wiley & Sons
-
Berova N, Polavarapu PL, Nakamishi K, Woody RW,. Comprehensive chiroptical spectroscopy, Vol. 1-2. NY: John Wiley & Sons; 2012.
-
(2012)
Comprehensive Chiroptical Spectroscopy
, vol.12
-
-
Berova, N.1
Polavarapu, P.L.2
Nakamishi, K.3
Woody, R.W.4
-
15
-
-
80055023338
-
Conformational aspects in the studies of organic compounds by electronic circular dichroism
-
Pescitelli G, Di Bari L, Berova N,. Conformational aspects in the studies of organic compounds by electronic circular dichroism. Chem Soc Rev 2011; 40: 4603-4625.
-
(2011)
Chem Soc Rev
, vol.40
, pp. 4603-4625
-
-
Pescitelli, G.1
Di Bari, L.2
Berova, N.3
-
16
-
-
79960049243
-
Determination of absolute configuration of chiral molecules using vibrational optical activity: A review
-
He Y, Wang B, Dukor RK, Nafie LA,. Determination of absolute configuration of chiral molecules using vibrational optical activity: a review. Appl Spectrosc 2011; 5: 699-723.
-
(2011)
Appl Spectrosc
, vol.5
, pp. 699-723
-
-
He, Y.1
Wang, B.2
Dukor, R.K.3
Nafie, L.A.4
-
18
-
-
78649918714
-
Determination of absolute configuration of natural products: Theoretical calculation of electronic circular dichroism as a tool
-
Li X, Ferreira D, Ding Y,. Determination of absolute configuration of natural products: theoretical calculation of electronic circular dichroism as a tool. Curr Org Chem 2010; 14: 1678-1697.
-
(2010)
Curr Org Chem
, vol.14
, pp. 1678-1697
-
-
Li, X.1
Ferreira, D.2
Ding, Y.3
-
19
-
-
84855829723
-
Recent advances in wave function based methods of molecular property calculations
-
Helgaker T, Coriani S, Jorgensen P, Kristensen K, Olsen J, Ruud K,. Recent advances in wave function based methods of molecular property calculations. Chem Rev 2012; 112: 543-631.
-
(2012)
Chem Rev
, vol.112
, pp. 543-631
-
-
Helgaker, T.1
Coriani, S.2
Jorgensen, P.3
Kristensen, K.4
Olsen, J.5
Ruud, K.6
-
20
-
-
66449100339
-
The assignment of absolute stereostructures through quantum chemical circular dichroism calculations
-
Bringmann G, Bruhn T, Maksimenka K, Hemberger Y,. The assignment of absolute stereostructures through quantum chemical circular dichroism calculations. Eur J Org Chem 2009; 2717-2727.
-
(2009)
Eur J Org Chem
, pp. 2717-2727
-
-
Bringmann, G.1
Bruhn, T.2
Maksimenka, K.3
Hemberger, Y.4
-
21
-
-
60549097752
-
Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
-
Goerigk L, Grimme S,. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. J Phys Chem A 2009; 113: 767-776.
-
(2009)
J Phys Chem A
, vol.113
, pp. 767-776
-
-
Goerigk, L.1
Grimme, S.2
-
22
-
-
67649183444
-
Optical signatures of molecular dissymmetry: Combining theory with experiments to address stereochemical puzzles
-
Mukhopadhyay P, Wipf P, Beratan DN,. Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles. Acc Chem Res 2009; 42: 809-819.
-
(2009)
Acc Chem Res
, vol.42
, pp. 809-819
-
-
Mukhopadhyay, P.1
Wipf, P.2
Beratan, D.N.3
-
23
-
-
43249097508
-
The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy
-
Stephens PJ, Devlin FJ, Pan J,. The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy. Chirality 2008; 20: 643-663.
-
(2008)
Chirality
, vol.20
, pp. 643-663
-
-
Stephens, P.J.1
Devlin, F.J.2
Pan, J.3
-
24
-
-
37249073463
-
The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra
-
Crawford TD, Tam MC,. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. J Phys Chem A 2007; 111: 12057-12068.
-
(2007)
J Phys Chem A
, vol.111
, pp. 12057-12068
-
-
Crawford, T.D.1
Tam, M.C.2
-
25
-
-
34249686052
-
Application of electronic circular dichroism in configurational and conformational analysis of organic compounds
-
Berova N, Di Bari L, Pescitelli G,. Application of electronic circular dichroism in configurational and conformational analysis of organic compounds. Chem Soc Rev 2007; 36: 914-931.
-
(2007)
Chem Soc Rev
, vol.36
, pp. 914-931
-
-
Berova, N.1
Di Bari, L.2
Pescitelli, G.3
-
26
-
-
30344460106
-
The ab initio calculation of optical rotation and electronic circular dichroism
-
Pecul M, Ruud K,. The ab initio calculation of optical rotation and electronic circular dichroism. Adv Quantum Chem 2005; 50: 185-212.
-
(2005)
Adv Quantum Chem
, vol.50
, pp. 185-212
-
-
Pecul, M.1
Ruud, K.2
-
27
-
-
5644228470
-
Vibrational circular dichroism: Chiroptical analysis of biomolecules
-
Taniguchi T, Miura N, Nishimura S, Monde K,. Vibrational circular dichroism: chiroptical analysis of biomolecules. Mol Nutr Food Res 2004; 48: 246-254.
-
(2004)
Mol Nutr Food Res
, vol.48
, pp. 246-254
-
-
Taniguchi, T.1
Miura, N.2
Nishimura, S.3
Monde, K.4
-
28
-
-
77049092824
-
-
Wavefunction, Inc., Irvine, CA
-
SPARTAN'08. Wavefunction, Inc., Irvine, CA; www.wavefun.com/products/ spartan.html
-
SPARTAN'08
-
-
-
29
-
-
84864194790
-
-
CONFLEX Corporation, AIOS Meguro 6F, 2-15-19, Kami-Osaki, Shinagawa-ku, Tokyo 141-0021, Japan
-
CONFLEX program. CONFLEX Corporation, AIOS Meguro 6F, 2-15-19, Kami-Osaki, Shinagawa-ku, Tokyo 141-0021, Japan; www.conflex.us
-
CONFLEX Program
-
-
-
30
-
-
84867889413
-
-
Hypercube, Inc., Gainesville, FL 32608
-
Hypercube, Inc., Gainesville, FL 32608; http://www.hyper.com/
-
-
-
-
31
-
-
84867847997
-
-
Serena Software. Box 3076, Bloomington, IN 47402-3076
-
Serena Software. Box 3076, Bloomington, IN 47402-3076; http://www.serenasoft.com/
-
-
-
-
32
-
-
79958136375
-
A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: Dimethylesters of hibiscus and garcinia acids
-
Polavarapu PL, Donahue EA, Shanmugam G, Scalmani G, Hawkins EK, Rizzo C, Ibnusaud I, Thomas G, Habel D, Sebastian D,. A single chiroptical spectroscopic method may not be able to establish the absolute configurations of diastereomers: dimethylesters of hibiscus and garcinia acids. J Phys Chem A 2011; 115: 5665-5673.
-
(2011)
J Phys Chem A
, vol.115
, pp. 5665-5673
-
-
Polavarapu, P.L.1
Donahue, E.A.2
Shanmugam, G.3
Scalmani, G.4
Hawkins, E.K.5
Rizzo, C.6
Ibnusaud, I.7
Thomas, G.8
Habel, D.9
Sebastian, D.10
-
33
-
-
34047224863
-
Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: The schizozygane alkaloid schizozygine
-
Stephens PJ, Pan JJ, Devlin FJ, Urbanova M, Hajicek J,. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: the schizozygane alkaloid schizozygine. J Org Chem 2007; 72: 2508-2524.
-
(2007)
J Org Chem
, vol.72
, pp. 2508-2524
-
-
Stephens, P.J.1
Pan, J.J.2
Devlin, F.J.3
Urbanova, M.4
Hajicek, J.5
-
34
-
-
1842692143
-
A general definition of ring puckering coordinates
-
Cremer D, Pople JA,. A general definition of ring puckering coordinates. J Am Chem Soc 1975; 97: 1354-1358.
-
(1975)
J Am Chem Soc
, vol.97
, pp. 1354-1358
-
-
Cremer, D.1
Pople, J.A.2
-
35
-
-
80052234052
-
Assignment and stereocontrol of hibarimicin atropoisomers
-
Romaine IM, Hempel JE, Shanmugam G, Hori H, Igarashi I, Polavarapu PL, Sulikowski GA,. Assignment and stereocontrol of hibarimicin atropoisomers. Org Lett 2011; 13: 4538-4541.
-
(2011)
Org Lett
, vol.13
, pp. 4538-4541
-
-
Romaine, I.M.1
Hempel, J.E.2
Shanmugam, G.3
Hori, H.4
Igarashi, I.5
Polavarapu, P.L.6
Sulikowski, G.A.7
-
37
-
-
84867868669
-
-
340 Quinnipiac St Bldg 40, Wallingford, CT 06492 USA
-
GaussView, 340 Quinnipiac St Bldg 40, Wallingford, CT 06492 USA; http://www.gaussian.com/
-
GaussView
-
-
-
38
-
-
0006079358
-
Excited states of optically active substituted ethylene oxides: (-)-(S)-2-methyloxirane and (-)-(S,S)-2,3-dimethyloxirane
-
Cohen D, Levi M, Basch H, Gedanken A,. Excited states of optically active substituted ethylene oxides: (-)-(S)-2-methyloxirane and (-)-(S,S)-2,3- dimethyloxirane. J Am Chem Soc 1983; 105: 1738-1742.
-
(1983)
J Am Chem Soc
, vol.105
, pp. 1738-1742
-
-
Cohen, D.1
Levi, M.2
Basch, H.3
Gedanken, A.4
-
39
-
-
37049127492
-
Vapour-phase vacuum-ultraviolet circular-dichroism spectrum of (+)-3-methylcyclopentanone
-
Feinleib S, Bovey FA,. Vapour-phase vacuum-ultraviolet circular-dichroism spectrum of (+)-3-methylcyclopentanone. Chem Commun (London) 1968; 978-979.
-
(1968)
Chem Commun (London)
, pp. 978-979
-
-
Feinleib, S.1
Bovey, F.A.2
-
40
-
-
5644273673
-
Rotational-vibrational circular dichroism
-
Polavarapu PL,. Rotational-vibrational circular dichroism. Chem Phys Lett 1989; 161: 485-490.
-
(1989)
Chem Phys Lett
, vol.161
, pp. 485-490
-
-
Polavarapu, P.L.1
-
42
-
-
0141441901
-
Cavity ring down polarimetry: A new scheme for probing circular birefringence and circular dichroism in the gas phase
-
Miller T, Wiberg KB, Vaccaro PH,. Cavity ring down polarimetry: a new scheme for probing circular birefringence and circular dichroism in the gas phase. J Phys Chem A 2000; 104: 5959-5968.
-
(2000)
J Phys Chem A
, vol.104
, pp. 5959-5968
-
-
Miller, T.1
Wiberg, K.B.2
Vaccaro, P.H.3
-
43
-
-
21844454171
-
Absolute configurations of chiral herbicides determined from vibrational circular dichroism
-
He J, Wang F, Polavarapu PL,. Absolute configurations of chiral herbicides determined from vibrational circular dichroism. Chirality 2005; 17: S1-S8.
-
(2005)
Chirality
, vol.17
-
-
He, J.1
Wang, F.2
Polavarapu, P.L.3
-
44
-
-
17444416695
-
Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: Chiral alcohols
-
Stephens PJ, Devlin F, Besse P,. Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: chiral alcohols. J Org Chem 2005; 70: 2980-2993.
-
(2005)
J Org Chem
, vol.70
, pp. 2980-2993
-
-
Stephens, P.J.1
Devlin, F.2
Besse, P.3
-
45
-
-
39749162839
-
The effects of conformation and solvation on optical rotation: Substituted epoxides
-
Wilson SM, Wiberg KB, Murphy MJ, Vaccaro PH,. The effects of conformation and solvation on optical rotation: substituted epoxides. Chirality 2008; 20: 357-369.
-
(2008)
Chirality
, vol.20
, pp. 357-369
-
-
Wilson, S.M.1
Wiberg, K.B.2
Murphy, M.J.3
Vaccaro, P.H.4
-
46
-
-
33845739396
-
Solvent effect on optical rotation: A case study of methyloxirane in water
-
Mukhopadhyay P, Zuber G, Goldsmith M, Wipf P, Beratan DN,. Solvent effect on optical rotation: a case study of methyloxirane in water. Chemphyschem 2006; 7: 2483-2486.
-
(2006)
Chemphyschem
, vol.7
, pp. 2483-2486
-
-
Mukhopadhyay, P.1
Zuber, G.2
Goldsmith, M.3
Wipf, P.4
Beratan, D.N.5
-
47
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
Tomasi J, Mennucci B, Cammi R,. Quantum mechanical continuum solvation models. Chem Rev 2005; 105: 2999-3093.
-
(2005)
Chem Rev
, vol.105
, pp. 2999-3093
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
48
-
-
84961986752
-
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
-
Cossi M, Scalmani G, Rega N, Barone V,. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J Chem Phys 2002; 117: 43-54.
-
(2002)
J Chem Phys
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
49
-
-
65649105777
-
Conformational sensitivity of chiroptical spectroscopic methods: 6,6'-dibromo-1,1'-bi-2-naphthol
-
Polavarapu PL, Jeirath N, Walia S,. Conformational sensitivity of chiroptical spectroscopic methods: 6,6'-dibromo-1,1'-bi-2-naphthol. J Phys Chem A 2009; 113 (18): 5423-5431.
-
(2009)
J Phys Chem A
, vol.113
, Issue.18
, pp. 5423-5431
-
-
Polavarapu, P.L.1
Jeirath, N.2
Walia, S.3
-
50
-
-
84962381218
-
Continuous surface charge polarizable continuum models of solvation. I. General formalism
-
Scalmani G, Frisch MJ,. Continuous surface charge polarizable continuum models of solvation. I. General formalism. J Chem Phys 2010; 132: 114110.
-
(2010)
J Chem Phys
, vol.132
, pp. 114110
-
-
Scalmani, G.1
Frisch, M.J.2
-
51
-
-
70450206724
-
-
Wallingford CT: Gaussian, Inc
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ã, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ,. Gaussian 09. Wallingford CT: Gaussian, Inc.; 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, Jr.J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ã.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
52
-
-
77956516918
-
Determining the structure of α-phenylethylisocyanide in chloroform by VCD spectroscopy and DFT calculations-simple case or a challenge?
-
Merten C, Amkreutz M, Hartwig A,. Determining the structure of α-phenylethylisocyanide in chloroform by VCD spectroscopy and DFT calculations-simple case or a challenge? Phys Chem Chem Phys 2010; 12: 11635-11641.
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 11635-11641
-
-
Merten, C.1
Amkreutz, M.2
Hartwig, A.3
-
53
-
-
32444450036
-
Determination of inter-molecular hydrogen bonded conformers of α-aryloxypropanoic acids using density functional theory predictions of vibrational absorption and vibrational circular dichroism spectra
-
He J, Polavarapu PL,. Determination of inter-molecular hydrogen bonded conformers of α-aryloxypropanoic acids using density functional theory predictions of vibrational absorption and vibrational circular dichroism spectra. J Chem Theory Comput 2005; 1: 506-514.
-
(2005)
J Chem Theory Comput
, vol.1
, pp. 506-514
-
-
He, J.1
Polavarapu, P.L.2
-
54
-
-
18644376844
-
Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: The supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid
-
Urbanova M, Setnicka V, Devlin F, Stephens PJ,. Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: the supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'- dicarboxylic acid. J Am Chem Soc 2005; 127: 6700-6711.
-
(2005)
J Am Chem Soc
, vol.127
, pp. 6700-6711
-
-
Urbanova, M.1
Setnicka, V.2
Devlin, F.3
Stephens, P.J.4
-
56
-
-
84867865001
-
-
Berova N. Polavarapu P.L. Nakanishi K. Woody R.W. editors. New York: John Wiley
-
Nicu VP, Baerends EJ,. Complexation, solvation, and chirality transfer in vibrational circular dichroism in comprehensive chiroptical spectroscopy., Berova N, Polavarapu PL, Nakanishi K, Woody RW, editors. New York: John Wiley; 2011.
-
(2011)
Complexation, Solvation, and Chirality Transfer in Vibrational Circular Dichroism in Comprehensive Chiroptical Spectroscopy
-
-
Nicu, V.P.1
Baerends, E.J.2
-
57
-
-
33847056651
-
Spectroscopic investigation of the structures of dialkyl tartrates and their cyclodextrin complexes
-
Zhang P, Polavarapu PL,. Spectroscopic investigation of the structures of dialkyl tartrates and their cyclodextrin complexes. J Phys Chem A 2007; 111: 858-871.
-
(2007)
J Phys Chem A
, vol.111
, pp. 858-871
-
-
Zhang, P.1
Polavarapu, P.L.2
-
58
-
-
77951596952
-
VCD spectroscopy as a novel probe for chirality transfer in molecular interactions
-
Sadlej J, Dobrowolski J, Rode JE,. VCD spectroscopy as a novel probe for chirality transfer in molecular interactions. Chem Soc Rev 2010; 39: 1478-1488.
-
(2010)
Chem Soc Rev
, vol.39
, pp. 1478-1488
-
-
Sadlej, J.1
Dobrowolski, J.2
Rode, J.E.3
-
59
-
-
77956161205
-
Extending the applications of circular dichroism in structure elucidation: Aqueous environment breaks the symmetry of tartrate dianion
-
Hoffmann M, Grajewski J, Gawronski J,. Extending the applications of circular dichroism in structure elucidation: aqueous environment breaks the symmetry of tartrate dianion. New J Chem 2010; 34: 2020-2026.
-
(2010)
New J Chem
, vol.34
, pp. 2020-2026
-
-
Hoffmann, M.1
Grajewski, J.2
Gawronski, J.3
-
60
-
-
65149086522
-
Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: A VCD study of glycidol in water
-
Yang G, Xu Y,. Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: a VCD study of glycidol in water. J Chem Phys 2009; 130: 164506.
-
(2009)
J Chem Phys
, vol.130
, pp. 164506
-
-
Yang, G.1
Xu, Y.2
-
61
-
-
80052804871
-
Modeling solvent effects on chiroptical spectra
-
Mennucci B, Cappelli C, Cammi R, Tomasi J,. Modeling solvent effects on chiroptical spectra. Chirality 2011; 23: 717-729.
-
(2011)
Chirality
, vol.23
, pp. 717-729
-
-
Mennucci, B.1
Cappelli, C.2
Cammi, R.3
Tomasi, J.4
-
62
-
-
34548313823
-
Contribution of a solute's chiral solvent imprint to optical rotation
-
Mukhopadhyay P, Zuber G, Wipf P, Beratan DN,. Contribution of a solute's chiral solvent imprint to optical rotation. Angew Chem Int Ed Engl 2007; 46: 6450-6452.
-
(2007)
Angew Chem Int Ed Engl
, vol.46
, pp. 6450-6452
-
-
Mukhopadhyay, P.1
Zuber, G.2
Wipf, P.3
Beratan, D.N.4
-
63
-
-
58149242704
-
Ab initio and density functional theory modeling of the chiroptical response of glycine and alanine in solution using explicit solvation and molecular dynamics
-
Kundrat MD, Autschbach J,. Ab initio and density functional theory modeling of the chiroptical response of glycine and alanine in solution using explicit solvation and molecular dynamics. J Chem Theory Comput 2008; 4: 1902-1914.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 1902-1914
-
-
Kundrat, M.D.1
Autschbach, J.2
-
64
-
-
65249159648
-
Modeling of the chiroptical response of chiral amino acids in solution using explicit solvation and molecular dynamics
-
Kundrat MD, Autschbach J,. Modeling of the chiroptical response of chiral amino acids in solution using explicit solvation and molecular dynamics. J Chem Theory Comput 2009; 5: 1051-1060.
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 1051-1060
-
-
Kundrat, M.D.1
Autschbach, J.2
-
65
-
-
0000786836
-
Chiral solvent structure around chiral molecules: Experimental and theoretical study
-
Fidler J, Rodger M, Rodger A,. Chiral solvent structure around chiral molecules: experimental and theoretical study. J Am Chem Soc 1994; 116: 7266-7273.
-
(1994)
J Am Chem Soc
, vol.116
, pp. 7266-7273
-
-
Fidler, J.1
Rodger, M.2
Rodger, A.3
-
66
-
-
79953854341
-
Calculation of Raman optical activity spectra of methyl-b- d -glucose incorporating a full molecular dynamics simulation of hydration effects
-
Cheeseman JR, Shaik MS, Popelier PLA, Blanch EW,. Calculation of Raman optical activity spectra of methyl-b- d -glucose incorporating a full molecular dynamics simulation of hydration effects. J Am Chem Soc 2011; 133: 4991-4997.
-
(2011)
J Am Chem Soc
, vol.133
, pp. 4991-4997
-
-
Cheeseman, J.R.1
Shaik, M.S.2
Popelier, P.L.A.3
Blanch, E.W.4
-
68
-
-
36649020243
-
An evaluation of harmonic frequency scale factors
-
Merrick JP, Moran D, Radom L,. An evaluation of harmonic frequency scale factors. J Phys Chem A 2007; 111: 11683-11700.
-
(2007)
J Phys Chem A
, vol.111
, pp. 11683-11700
-
-
Merrick, J.P.1
Moran, D.2
Radom, L.3
-
70
-
-
0037097525
-
On the evaluation of thermal corrections to gas phase ab initio relative energies: Implications to the conformational analysis study of cyclooctane
-
Dos Santos HF, Rocha WR, De Almeida WB,. On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane. Chem Phys 2002; 280: 31-42.
-
(2002)
Chem Phys
, vol.280
, pp. 31-42
-
-
Dos Santos, H.F.1
Rocha, W.R.2
De Almeida, W.B.3
-
71
-
-
24344438201
-
Kramers-Kronig transformation for optical rotatory dispersion studies
-
Polavarapu PL,. Kramers-Kronig transformation for optical rotatory dispersion studies. J Phys Chem A 2005; 109: 7013-7023.
-
(2005)
J Phys Chem A
, vol.109
, pp. 7013-7023
-
-
Polavarapu, P.L.1
-
72
-
-
60149099839
-
Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations
-
Rudolph M, Autschbach J,. Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations. Chirality 2008; 20: 995-1008.
-
(2008)
Chirality
, vol.20
, pp. 995-1008
-
-
Rudolph, M.1
Autschbach, J.2
-
73
-
-
33746297347
-
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
-
Krykunov M, Autschbach J,. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory. J Chem Phys 2006; 125: 034102.
-
(2006)
J Chem Phys
, vol.125
, pp. 034102
-
-
Krykunov, M.1
Autschbach, J.2
-
74
-
-
33845286924
-
Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory
-
Krykunov M, Kundrat MD, Autschbach J,. Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory. J Chem Phys 2006; 125: 194110.
-
(2006)
J Chem Phys
, vol.125
, pp. 194110
-
-
Krykunov, M.1
Kundrat, M.D.2
Autschbach, J.3
-
75
-
-
34047276121
-
Electronic circular dichroism spectra from the complex polarization propagator
-
Jiemchooroj A, Norman P,. Electronic circular dichroism spectra from the complex polarization propagator. J Chem Phys 2007; 126: 134102.
-
(2007)
J Chem Phys
, vol.126
, pp. 134102
-
-
Jiemchooroj, A.1
Norman, P.2
-
76
-
-
33748797951
-
Kramers-Kronig transformation of experimental electronic circular dichroism: Application to the analysis of optical rotatory dispersion in dimethyl tartrate
-
Polavarapu PL, Petrovic AG, Zhang P,. Kramers-Kronig transformation of experimental electronic circular dichroism: application to the analysis of optical rotatory dispersion in dimethyl tartrate. Chirality 2006; 18: 723-732.
-
(2006)
Chirality
, vol.18
, pp. 723-732
-
-
Polavarapu, P.L.1
Petrovic, A.G.2
Zhang, P.3
-
77
-
-
33646337646
-
Protocols for the analysis of theoretical optical rotations
-
Polavarapu PL,. Protocols for the analysis of theoretical optical rotations. Chirality 2006; 18: 348-356.
-
(2006)
Chirality
, vol.18
, pp. 348-356
-
-
Polavarapu, P.L.1
-
78
-
-
0000681454
-
Zero-point vibrational effects on optical rotation
-
Ruud K, Taylor PR, Astrand P,. Zero-point vibrational effects on optical rotation. Chem Phys Lett 2001; 337: 217-223.
-
(2001)
Chem Phys Lett
, vol.337
, pp. 217-223
-
-
Ruud, K.1
Taylor, P.R.2
Astrand, P.3
-
79
-
-
26844484546
-
Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: A time-dependent density functional study
-
Mort BC, Autschbach J,. Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study. J Phys Chem A 2005; 109: 8617-8623.
-
(2005)
J Phys Chem A
, vol.109
, pp. 8617-8623
-
-
Mort, B.C.1
Autschbach, J.2
-
80
-
-
17844389135
-
Chiroptical properties of 2-chloroproprionitrile
-
Wiberg KB, Wang Y, Wilson SM, Vaccaro PH, Cheeseman JR,. Chiroptical properties of 2-chloroproprionitrile. J Phys Chem A 2005; 109: 3448-3453.
-
(2005)
J Phys Chem A
, vol.109
, pp. 3448-3453
-
-
Wiberg, K.B.1
Wang, Y.2
Wilson, S.M.3
Vaccaro, P.H.4
Cheeseman, J.R.5
-
81
-
-
0011581170
-
Optical rotation measurements of organometallic compounds: Caveats and recommended procedures
-
Dewey MA, Gladysz JA,. Optical rotation measurements of organometallic compounds: caveats and recommended procedures. Organometallics 1993; 12: 2390-2392.
-
(1993)
Organometallics
, vol.12
, pp. 2390-2392
-
-
Dewey, M.A.1
Gladysz, J.A.2
-
82
-
-
68049084764
-
Absolute configuration of 3,3'-diphenyl-[2,2'-binaphthalene]-1,1'-diol revisited
-
Polavarapu PL, Petrovic AG, Vick SE, Wulff WD, Ren H, Ding Z, Staples RJ,. Absolute configuration of 3,3'-diphenyl-[2,2'-binaphthalene]-1,1'-diol revisited. J Org Chem 2009; 74: 5451-5457.
-
(2009)
J Org Chem
, vol.74
, pp. 5451-5457
-
-
Polavarapu, P.L.1
Petrovic, A.G.2
Vick, S.E.3
Wulff, W.D.4
Ren, H.5
Ding, Z.6
Staples, R.J.7
-
85
-
-
0000189651
-
Density-functional thermochemistry.3. The role of exact exchange
-
Becke AD,. Density-functional thermochemistry.3. The role of exact exchange. J Chem Phys 1993; 98: 5648-5652.
-
(1993)
J Chem Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
86
-
-
26844534384
-
Self-consistent molecular orbital methods. 20. Basis set for correlated wave functions
-
Raghavachari K, Binkley JS, Seeger R, Pople JA,. Self-consistent molecular orbital methods. 20. Basis set for correlated wave functions. J Chem Phys 1980; 72: 650-654.
-
(1980)
J Chem Phys
, vol.72
, pp. 650-654
-
-
Raghavachari, K.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
87
-
-
3142771297
-
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
-
Yanai T, Tew DP, Handy NC,. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 2004; 393: 51-57.
-
(2004)
Chem Phys Lett
, vol.393
, pp. 51-57
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
88
-
-
84867888054
-
Determination of the structures of chiral natural products using vibrational circular dichroism
-
Berova N. Polavarapu P.L. Nakanishi K. Woody R.W. editors. New York: John Wiley
-
Polavarapu PL,. Determination of the structures of chiral natural products using vibrational circular dichroism. In:, Berova N, Polavarapu PL, Nakanishi K, Woody RW, editors. Comprehensive chiroptical spectroscopy. New York: John Wiley; 2011.
-
(2011)
Comprehensive Chiroptical Spectroscopy
-
-
Polavarapu, P.L.1
-
89
-
-
0016552713
-
Polarization scrambling using a photoelastic modulator: Application to circular dichroism measurement
-
Cheng JC, Nafie LA, Stephens PJ,. Polarization scrambling using a photoelastic modulator: application to circular dichroism measurement. J Opt Soc Am 1975; 65: 1031-1035.
-
(1975)
J Opt Soc Am
, vol.65
, pp. 1031-1035
-
-
Cheng, J.C.1
Nafie, L.A.2
Stephens, P.J.3
-
90
-
-
0034317389
-
Dual polarization modulation: A real-time, spectral-multiplex separation of circular dichroism from linear birefringence spectral intensities
-
Nafie LA,. Dual polarization modulation: a real-time, spectral-multiplex separation of circular dichroism from linear birefringence spectral intensities. Appl Spectrosc 2000; 54: 1634-1645.
-
(2000)
Appl Spectrosc
, vol.54
, pp. 1634-1645
-
-
Nafie, L.A.1
-
91
-
-
37549036213
-
Reduction of linear birefringence in vibrational circular dichroism measurements: Use of a rotating half-wave plate
-
Cao X, Dukor RK, Nafie LA,. Reduction of linear birefringence in vibrational circular dichroism measurements: use of a rotating half-wave plate. Theo Chem Acc 2008; 119: 69-79.
-
(2008)
Theo Chem Acc
, vol.119
, pp. 69-79
-
-
Cao, X.1
Dukor, R.K.2
Nafie, L.A.3
-
92
-
-
84867850375
-
-
BioTools Inc., 17546 Bee Line Highway (SR 710), Jupiter, FL 33458
-
ChiralIR VCD spectrometer. BioTools Inc., 17546 Bee Line Highway (SR 710), Jupiter, FL 33458, http://btools.com/
-
ChiralIR VCD Spectrometer
-
-
-
93
-
-
84867891149
-
-
Bruker Optics Inc., 19 Fortune Drive, Manning Park, Billerica MA 01821
-
PMA 50 module for VCD. Bruker Optics Inc., 19 Fortune Drive, Manning Park, Billerica MA 01821. http://www.brukeroptics.com/vcd.html
-
PMA 50 Module for VCD
-
-
-
94
-
-
84867889807
-
-
JASCO Inc., 28600 Mary's Court, Easton, MD 21601
-
FVS-6000 VCD Spectrometer. JASCO Inc., 28600 Mary's Court, Easton, MD 21601; http://www.jascoinc.com
-
FVS-6000 VCD Spectrometer
-
-
-
95
-
-
80052812090
-
A comparison of Mid-infrared Fourier transform vibrational circular dichroism measurements with single and dual polarization modulations
-
Polavarapu PL, Shanmugam G,. A comparison of Mid-infrared Fourier transform vibrational circular dichroism measurements with single and dual polarization modulations. Chirality 2011; 23: 801-807.
-
(2011)
Chirality
, vol.23
, pp. 801-807
-
-
Polavarapu, P.L.1
Shanmugam, G.2
-
96
-
-
21244439487
-
Vibrational circular dichroism in general anisotropic thin solid films: Measurement and theoretical approach
-
Buffeteau T, Lagugné-Labarthet F, Sourisseau C,. Vibrational circular dichroism in general anisotropic thin solid films: measurement and theoretical approach. Appl Spectrosc 2005; 59: 732-745.
-
(2005)
Appl Spectrosc
, vol.59
, pp. 732-745
-
-
Buffeteau, T.1
Lagugné-Labarthet, F.2
Sourisseau, C.3
-
97
-
-
50149106761
-
Vibrational circular dichroism spectroscopy of solid polymer films: Effects of sample orientation
-
Merten C, Kowalik T, Hartwig A,. Vibrational circular dichroism spectroscopy of solid polymer films: effects of sample orientation. Appl Spectrosc 2008; 62: 901-905.
-
(2008)
Appl Spectrosc
, vol.62
, pp. 901-905
-
-
Merten, C.1
Kowalik, T.2
Hartwig, A.3
-
98
-
-
0035471627
-
A solid-state dedicated circular dichroism spectrophotometer: Development and application
-
Kuroda R, Harada T, Shindo Y,. A solid-state dedicated circular dichroism spectrophotometer: development and application. Rev Sci Instrum 2001; 72: 3802-3810.
-
(2001)
Rev Sci Instrum
, vol.72
, pp. 3802-3810
-
-
Kuroda, R.1
Harada, T.2
Shindo, Y.3
-
99
-
-
78349236535
-
Evaluation of instrumental errors built in circular dichroism spectrometers
-
Castiglioni E, Albertini P, Abbate S,. Evaluation of instrumental errors built in circular dichroism spectrometers. Chirality 2010; 22: E142-E148.
-
(2010)
Chirality
, vol.22
-
-
Castiglioni, E.1
Albertini, P.2
Abbate, S.3
-
100
-
-
70349841352
-
Raman optical activity of an achiral element in a chiral environment
-
Smith AM, Collins RF, Ulijn RV, Blanch E,. Raman optical activity of an achiral element in a chiral environment. J Raman Spectrosc 2009; 40: 1093-1095.
-
(2009)
J Raman Spectrosc
, vol.40
, pp. 1093-1095
-
-
Smith, A.M.1
Collins, R.F.2
Ulijn, R.V.3
Blanch, E.4
-
101
-
-
0005972772
-
Theory and reduction of artifacts in incident, scattered, and dual circular polarization forms of Raman optical activity
-
Che D, Nafie LA,. Theory and reduction of artifacts in incident, scattered, and dual circular polarization forms of Raman optical activity. Appl Spectrosc 1993; 47: 544-555.
-
(1993)
Appl Spectrosc
, vol.47
, pp. 544-555
-
-
Che, D.1
Nafie, L.A.2
-
102
-
-
0005887617
-
Artifacts in polarimetry and optical activity in meteorites
-
Hayatsu R,. Artifacts in polarimetry and optical activity in meteorites. Science 1966; 153: 859-861.
-
(1966)
Science
, vol.153
, pp. 859-861
-
-
Hayatsu, R.1
-
103
-
-
80052820786
-
Experimental methods for measuring optical rotatory dispersion: Survey and outlook
-
Castiglioni E, Abbate S, Longhi G,. Experimental methods for measuring optical rotatory dispersion: survey and outlook. Chirality 2011; 23: 711-716.
-
(2011)
Chirality
, vol.23
, pp. 711-716
-
-
Castiglioni, E.1
Abbate, S.2
Longhi, G.3
|