-
1
-
-
37049173144
-
Influence of poles and polar linkings on the course pursued by elimination reactions. Part XVI. Mechanism of the thermal decomposition of quaternary ammonium compounds
-
Hughes ED, Ingold CK, Patel CS. Influence of poles and polar linkings on the course pursued by elimination reactions. Part XVI. Mechanism of the thermal decomposition of quaternary ammonium compounds. J Chem Soc 1933, 526-530.
-
(1933)
J Chem Soc
, pp. 526-530
-
-
Hughes, E.D.1
Ingold, C.K.2
Patel, C.S.3
-
2
-
-
0003484549
-
-
New York: Wiley and Sons;, Vol 1; 1970, Vol 2; 1972, Vol 3; 1973, Vol 4; 1976, Vol 5.
-
Olah GA, Schleyer PvR. Carbonium Ions. New York: Wiley and Sons; 1968, Vol 1; 1970, Vol 2; 1972, Vol 3; 1973, Vol 4; 1976, Vol 5.
-
(1968)
Carbonium Ions
-
-
Olah, G.A.1
Schleyer, P.2
-
4
-
-
33748220638
-
My search for carbocations and their role in chemistry (Nobel Lecture)
-
Olah GA. My search for carbocations and their role in chemistry (Nobel Lecture). Angew Chem Int Ed 1995, 34:1393-1405.
-
(1995)
Angew Chem Int Ed
, vol.34
, pp. 1393-1405
-
-
Olah, G.A.1
-
5
-
-
0003102329
-
Gas-phase basicities
-
In: Bowers MT, ed. New York: Academic Press;
-
Aue DH, Bowers MT. Gas-phase basicities. In: Bowers MT, ed. Gas-phase Ion Chemistry. Vol 2. New York: Academic Press; 1979, 1-51.
-
(1979)
Gas-phase Ion Chemistry
, vol.2
, pp. 1-51
-
-
Aue, D.H.1
Bowers, M.T.2
-
6
-
-
84877839656
-
-
NIST Chemistry WebBook site. Available at:
-
NIST Chemistry WebBook site. Available at: http://webbook.nist.gov.
-
-
-
-
8
-
-
84877818581
-
Gas-phase chemistry of divalent carbocations
-
In: Rappoport Z, Stang PJ, eds. New York: Academic Press;
-
Aue DH. Gas-phase chemistry of divalent carbocations. In: Rappoport Z, Stang PJ, eds. Divalent Carbocations and Related Species. New York: Academic Press; 1998, 105-156.
-
(1998)
Divalent Carbocations and Related Species
, pp. 105-156
-
-
Aue, D.H.1
-
9
-
-
0003086331
-
Theory and calculations
-
In: Rappoport Z, Stang PJ, eds. New York: Academic Press;
-
Apeloig Y, Müller T. Theory and calculations. In: Rappoport Z, Stang PJ, eds. Divalent Carbocations and Related Species. New York: Academic Press; 1998, 9-104.
-
(1998)
Divalent Carbocations and Related Species
, pp. 9-104
-
-
Apeloig, Y.1
Müller, T.2
-
10
-
-
35448992555
-
The interplay between experiment and theory: computational NMR spectroscopy of carbocations
-
and references therein.
-
Siehl HU. The interplay between experiment and theory: computational NMR spectroscopy of carbocations. Adv Phys Org Chem 2008, 42:125-165, and references therein.
-
(2008)
Adv Phys Org Chem
, vol.42
, pp. 125-165
-
-
Siehl, H.U.1
-
11
-
-
11244273183
-
Calculation of carbocation stabilities
-
In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR, eds. Chichester, West Sussex: John Wiley & Sons;
-
Aue DH. Calculation of carbocation stabilities. In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR, eds. Encyclopedia of Computational Chemistry. Chichester, West Sussex: John Wiley & Sons; 1998, 210-220.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 210-220
-
-
Aue, D.H.1
-
12
-
-
0038475233
-
Thermodynamic stabilities of carbocations
-
Abboud J-LM, Alkorta I, Davalos, JZ, Muller P, Quintanilla E. Thermodynamic stabilities of carbocations. Adv Phys Org Chem 2002, 37:57-135.
-
(2002)
Adv Phys Org Chem
, vol.37
, pp. 57-135
-
-
Abboud, J.-L.1
Alkorta, I.2
Davalos, J.Z.3
Muller, P.4
Quintanilla, E.5
-
13
-
-
85103043839
-
-
Olah GA, Prakash GKS, eds. Hoboken, NJ: John Wiley & Sons;
-
Olah GA, Prakash GKS, eds. Carbocation Chemistry. Hoboken, NJ: John Wiley & Sons; 2004.
-
(2004)
Carbocation Chemistry
-
-
-
14
-
-
7244232668
-
Carbocations
-
In: Moss RA, Platz MS, Jones M Jr, eds. Hoboken, NJ: John Wiley & Sons, Inc.;
-
McClelland R A. Carbocations. In: Moss RA, Platz MS, Jones M Jr, eds. Reactive Intermediate Chemistry. Hoboken, NJ: John Wiley & Sons, Inc.; 2004.
-
(2004)
Reactive Intermediate Chemistry
-
-
McClelland, A.1
-
15
-
-
51549094316
-
Cyclobutyl, cyclobutyl-substituted and related carbocations
-
In: Rappoport Z, Liebman JF. Chichester, West Sussex: John Wiley & Sons;
-
Siehl HU. Cyclobutyl, cyclobutyl-substituted and related carbocations. In: Rappoport Z, Liebman JF. Chemistry of Cyclobutanes. Vol 1. Chichester, West Sussex: John Wiley & Sons; 2005, 521-547.
-
(2005)
Chemistry of Cyclobutanes
, vol.1
, pp. 521-547
-
-
Siehl, H.U.1
-
16
-
-
84890138802
-
Superelectrophiles and Their Chemistry
-
Hoboken, NJ: Wiley-Interscience;
-
Olah GA, Klumpp DA. Superelectrophiles and Their Chemistry. Hoboken, NJ: Wiley-Interscience; 2008.
-
(2008)
-
-
Olah, G.A.1
Klumpp, D.A.2
-
17
-
-
61649092210
-
Recent developments in carbocation and onium ion chemistry
-
In: Washington, DC: American Chemical Society;
-
Laali KK. Recent developments in carbocation and onium ion chemistry. In: ACS Symposium Series. Washington, DC: American Chemical Society; 2007, 329-363.
-
(2007)
ACS Symposium Series
, pp. 329-363
-
-
Laali, K.K.1
-
18
-
-
0041532217
-
+ and isotopic species
-
+ and isotopic species. J Chem Phys 1992, 97:7111-7123.
-
(1992)
J Chem Phys
, vol.97
, pp. 7111-7123
-
-
Jagod, M.F.1
Rosslein, M.2
Gabrys, C.M.3
Rehfuss, B.D.4
Scappini, F.5
Crofton, M.W.6
Oka, T.7
-
21
-
-
0004483596
-
Infrared spectroscopy of carbo-ions
-
Oka T. Infrared spectroscopy of carbo-ions. Phil Trans R Soc Lond A 1988, 324:81-95.
-
(1988)
Phil Trans R Soc Lond A
, vol.324
, pp. 81-95
-
-
Oka, T.1
-
23
-
-
9644254303
-
Infrared absorption features of gaseous isopropyl carbocations
-
Chiavarino B, Crestoni ME, Fornarini S, Lemaire J, Mac Aleese L, Maitre P. Infrared absorption features of gaseous isopropyl carbocations. Chemphyschem 2004 5:1679-1685.
-
(2004)
Chemphyschem
, vol.5
, pp. 1679-1685
-
-
Chiavarino, B.1
Crestoni, M.E.2
Fornarini, S.3
Lemaire, J.4
Mac Aleese, L.5
Maitre, P.6
-
24
-
-
9644254261
-
The infrared spectrum of the adamantyl cation
-
Polfer N, Sartakov BG, Oomens J. The infrared spectrum of the adamantyl cation. Chem Phys Lett 2004, 400:201-205.
-
(2004)
Chem Phys Lett
, vol.400
, pp. 201-205
-
-
Polfer, N.1
Sartakov, B.G.2
Oomens, J.3
-
25
-
-
36148997215
-
Infrared spectroscopy of the tert-butyl cation in the gas phase
-
Douberly GE, Ricks AM, Ticknor BW, Schleyer PvR, Duncan MA. Infrared spectroscopy of the tert-butyl cation in the gas phase. J Am Chem Soc 2007, 129:13782-13783.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 13782-13783
-
-
Douberly, G.E.1
Ricks, A.M.2
Ticknor, B.W.3
Schleyer, P.4
Duncan, M.A.5
-
28
-
-
0006989823
-
+ isomers: evidence for the existence of long-lived allyl and 2-propenyl cations in the gas phase
-
+ isomers: evidence for the existence of long-lived allyl and 2-propenyl cations in the gas phase. J Am Chem Soc 1980, 102:3830-3832.
-
(1980)
J Am Chem Soc
, vol.102
, pp. 3830-3832
-
-
Bowers, M.T.1
Liu, S.2
Kemper, P.3
Stradling, R.4
Webb, H.5
Aue, D.H.6
Gilbert, J.R.7
Jennings, K.R.8
-
29
-
-
41549132301
-
Infrared photodissociation spectroscopy of protonated acetylene and its clusters
-
Douberly GE, Ricks AM, Ticknor BW, McKee WC, Schleyer PvR, Duncan MA. Infrared photodissociation spectroscopy of protonated acetylene and its clusters. J Phys Chem A 2008, 112:1897-1906.
-
(2008)
J Phys Chem A
, vol.112
, pp. 1897-1906
-
-
Douberly, G.E.1
Ricks, A.M.2
Ticknor, B.W.3
McKee, W.C.4
Schleyer, P.5
Duncan, M.A.6
-
31
-
-
70349163910
-
Infrared spectroscopy of protonated ethylene: the nature of proton binding in the non-classical structure
-
Ricks AM, Douberly GE, Schleyer PvR, Duncan MA. Infrared spectroscopy of protonated ethylene: the nature of proton binding in the non-classical structure. Chem Phys Lett 2009, 480:17-20.
-
(2009)
Chem Phys Lett
, vol.480
, pp. 17-20
-
-
Ricks, A.M.1
Douberly, G.E.2
Schleyer, P.3
Duncan, M.A.4
-
33
-
-
0000880626
-
X-ray crystal structures of carbocations stabilized by bridging or hyperconjugation
-
Laube T. X-ray crystal structures of carbocations stabilized by bridging or hyperconjugation. Acc Chem Res 1995, 28:399-405.
-
(1995)
Acc Chem Res
, vol.28
, pp. 399-405
-
-
Laube, T.1
-
34
-
-
12844271175
-
2-) from dihydro-dicyclopenta[ef,kl]heptalene (dihydro-azupyrene), dihydro-dicyclohepta[ed,gh]pentalene, and related bridged [14]annulenes
-
2-) from dihydro-dicyclopenta[ef, kl]heptalene (dihydro-azupyrene), dihydro-dicyclohepta[ed, gh]pentalene, and related bridged [14]annulenes. Org Biomol Chem 2005, 3:286-294.
-
(2005)
Org Biomol Chem
, vol.3
, pp. 286-294
-
-
Okazaki, T.1
Laali, K.K.2
-
35
-
-
34247586521
-
Structure/reactivity relationships in the benzo[c]phenanthrene skeleton: stable ion and electrophilic substitution (nitration, bromination) study of substituted analogues, novel carbocations and substituted derivatives
-
and references therein.
-
Brule C, Laali KK, Okazaki T, Lakshman MK. Structure/reactivity relationships in the benzo[c]phenanthrene skeleton: stable ion and electrophilic substitution (nitration, bromination) study of substituted analogues, novel carbocations and substituted derivatives. J Org Chem 2007, 72:3232-3241, and references therein.
-
(2007)
J Org Chem
, vol.72
, pp. 3232-3241
-
-
Brule, C.1
Laali, K.K.2
Okazaki, T.3
Lakshman, M.K.4
-
36
-
-
66049157462
-
Stable carbocations and onium ions from polycondensed aromatic and heteroaromatic compounds as models for biological electrophiles and DNA-transalkylating agents
-
and references therein.
-
Laali KK, Borosky GL. Stable carbocations and onium ions from polycondensed aromatic and heteroaromatic compounds as models for biological electrophiles and DNA-transalkylating agents. Adv Phys Org Chem 2009, 43:135-176, and references therein.
-
(2009)
Adv Phys Org Chem
, vol.43
, pp. 135-176
-
-
Laali, K.K.1
Borosky, G.L.2
-
37
-
-
47349114207
-
13C NMR chemical shifts of C4H7+ and C5H9+ ions: relative stability and dynamic aspects of the cyclopropylcarbinyl vs bicyclobutonium ions
-
13C NMR chemical shifts of C4H7+ and C5H9+ ions: relative stability and dynamic aspects of the cyclopropylcarbinyl vs bicyclobutonium ions. J Am Chem Soc 2008, 130:9168-9172.
-
(2008)
J Am Chem Soc
, vol.130
, pp. 9168-9172
-
-
Olah, G.A.1
Prakash, G.K.S.2
Rasul, G.3
-
39
-
-
0033796987
-
Ab initio calculation of gas-phase basicities of polynuclear aromatic hydrocarbons
-
and references therein.
-
Aue DH, Guidoni, M, Betowski LD. Ab initio calculation of gas-phase basicities of polynuclear aromatic hydrocarbons. Int J Mass Spectrom 2000, 201:283-295, and references therein.
-
(2000)
Int J Mass Spectrom
, vol.201
, pp. 283-295
-
-
Aue, D.H.1
Guidoni, M.2
Betowski, L.D.3
-
40
-
-
1842333329
-
Magnetic evidence for the aromaticity and antiaromaticity of charged fluorenyl, indenyl and cyclopentadienyl systems
-
Jiao H, Schleyer PvR, Mo Y, McAllister MA, Tidwell TT. Magnetic evidence for the aromaticity and antiaromaticity of charged fluorenyl, indenyl and cyclopentadienyl systems. J Am Chem Soc 1997, 119:7075-7083.
-
(1997)
J Am Chem Soc
, vol.119
, pp. 7075-7083
-
-
Jiao, H.1
Schleyer, P.2
Mo, Y.3
McAllister, M.A.4
Tidwell, T.T.5
-
42
-
-
36649025464
-
7-Norbornyl cation-fact or fiction? A QTAIM-DI-VISAB computational study
-
references therein
-
Werstiuk NH. 7-Norbornyl cation-fact or fiction? A QTAIM-DI-VISAB computational study. J Chem Theory and Comput 2007, 3:2258-2267, and references therein.
-
(2007)
J Chem Theory and Comput
, vol.3
, pp. 2258-2267
-
-
Werstiuk, N.H.1
-
43
-
-
63549139563
-
QTAIM-DI-VISAB computational study on the so-called nonclassical bicyclobutonium cation
-
Werstiuk NH, Poulsen DA. QTAIM-DI-VISAB computational study on the so-called nonclassical bicyclobutonium cation. ARKIVOC 2009, 5:38-50.
-
(2009)
ARKIVOC
, vol.5
, pp. 38-50
-
-
Werstiuk, N.H.1
Poulsen, D.A.2
-
44
-
-
34247246345
-
Structural studies of nonclassical cyclobutylmethyl cations by the ab initio method
-
References therein
-
Reddy V, Prakash RG, Prakash GKS, Olah GA. Structural studies of nonclassical cyclobutylmethyl cations by the ab initio method. J Org Chem 2007, 72:3076-3080, and references therein.
-
(2007)
J Org Chem
, vol.72
, pp. 3076-3080
-
-
Reddy, V.1
Prakash, R.G.2
Prakash, G.K.S.3
Olah, G.A.4
-
46
-
-
0006012501
-
A complete basis set model chemistry. VII. Use of the minimum population localization method
-
Montgomery JA Jr, Frisch MJ, Ochterski JW, Petersson GA. A complete basis set model chemistry. VII. Use of the minimum population localization method. J Chem Phys 2000, 112:6532-6542.
-
(2000)
J Chem Phys
, vol.112
, pp. 6532-6542
-
-
Montgomery Jr, J.A.1
Frisch, M.J.2
Ochterski, J.W.3
Petersson, G.A.4
-
47
-
-
67649531230
-
Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds
-
references therein
-
Karton A, Kaminker I, Martin JML. Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. J Phys Chem A 2009, 113:7610-7620, and references therein.
-
(2009)
J Phys Chem A
, vol.113
, pp. 7610-7620
-
-
Karton, A.1
Kaminker, I.2
Martin, J.M.L.3
-
48
-
-
0042364887
-
A theoretical study of (old and new) non-classical carbocations derived from cyclic saturated hydrocarbons
-
Alkorta I, Abboud J-LM, Quintanilla E, Davalos, JZ. A theoretical study of (old and new) non-classical carbocations derived from cyclic saturated hydrocarbons. J Phys Org Chem 2003, 16:546-554.
-
(2003)
J Phys Org Chem
, vol.16
, pp. 546-554
-
-
Alkorta, I.1
Abboud, J.-L.2
Quintanilla, E.3
Davalos, J.Z.4
-
49
-
-
1842509006
-
Theoretical studies on the hydride ion affinities of carbocations
-
references therein
-
Kim CK, Lee KA, Bae SY, Han IS, Kim CK. Theoretical studies on the hydride ion affinities of carbocations. Bull Korean Chem Soc 2004, 25:311-313, and references therein.
-
(2004)
Bull Korean Chem Soc
, vol.25
, pp. 311-313
-
-
Kim, C.K.1
Lee, K.A.2
Bae, S.Y.3
Han, I.S.4
Kim, C.K.5
-
50
-
-
0001635997
-
Quantum chemical calculations on α-substituted ethyl cations: a comparison between B3LYP and post-HF methods
-
van Alem K, Sudhoelter EJR, Zuilhof H. Quantum chemical calculations on α-substituted ethyl cations: a comparison between B3LYP and post-HF methods. J Phys Chem A 1998, 102:10860-10868.
-
(1998)
J Phys Chem A
, vol.102
, pp. 10860-10868
-
-
van Alem, K.1
Sudhoelter, E.J.R.2
Zuilhof, H.3
-
51
-
-
0034717930
-
Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions
-
Jursic BS. Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions. THEOCHEM 2000, 505:233-240.
-
(2000)
THEOCHEM
, vol.505
, pp. 233-240
-
-
Jursic, B.S.1
-
52
-
-
0033585035
-
Computational study of the singlet cyclopropenyl and triplet cyclopropynyl cations aromatic stabilization with Petersson's complete basis set ab initio approach
-
Jursic BS. Computational study of the singlet cyclopropenyl and triplet cyclopropynyl cations aromatic stabilization with Petersson's complete basis set ab initio approach. THEOCHEM 1999, 491:193-203.
-
(1999)
THEOCHEM
, vol.491
, pp. 193-203
-
-
Jursic, B.S.1
-
54
-
-
33645216534
-
Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies
-
References therein
-
Matsuda SPT, Wilson WK, Xiong Q. Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies. Org Biomol Chem 2006, 4:530-543, and references therein.
-
(2006)
Org Biomol Chem
, vol.4
, pp. 530-543
-
-
Matsuda, S.P.T.1
Wilson, W.K.2
Xiong, Q.3
-
55
-
-
70350138461
-
Computational organic chemistry
-
2008, 104:394-426
-
Bachrach SM. Computational organic chemistry. Annu Rep Prog Chem Sect B: Org Chem 2009, 105:398-420; 2008, 104:394-426.
-
(2009)
Annu Rep Prog Chem Sect B: Org Chem
, vol.105
, pp. 398-420
-
-
Bachrach, S.M.1
-
56
-
-
34848916065
-
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
-
Schwabe T, Grimme S. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability. Phys Chem Chem Phys 2007, 9:3397-3406.
-
(2007)
Phys Chem Chem Phys
, vol.9
, pp. 3397-3406
-
-
Schwabe, T.1
Grimme, S.2
-
58
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao Y, Truhlar DG. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 2008, 120:215-241.
-
(2008)
Theor Chem Acc
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
59
-
-
84877826544
-
-
unpublished results.
-
Aue DH. unpublished results.
-
-
-
Aue, D.H.1
-
60
-
-
4043080456
-
Resonance effect in the allyl cation and anion: a revisit
-
Mo Y. Resonance effect in the allyl cation and anion: a revisit. J Org Chem 2004, 69:5563-5567.
-
(2004)
J Org Chem
, vol.69
, pp. 5563-5567
-
-
Mo, Y.1
-
61
-
-
0842285791
-
Resonance energies of the allyl cation and allyl anion. Contribution by resonance and inductive effects toward the acidity and hydride abstraction enthalpy of propene
-
Barbour JB, Karty JM. Resonance energies of the allyl cation and allyl anion. Contribution by resonance and inductive effects toward the acidity and hydride abstraction enthalpy of propene. J Org Chem 2004, 69:648-654.
-
(2004)
J Org Chem
, vol.69
, pp. 648-654
-
-
Barbour, J.B.1
Karty, J.M.2
-
62
-
-
58149173943
-
The nature of resonance in allyl ions and radical
-
references therein.
-
Linares M, Humbel S, Braida B. The nature of resonance in allyl ions and radical. J Phys Chem A 2008, 112:13249-13255, and references therein.
-
(2008)
J Phys Chem A
, vol.112
, pp. 13249-13255
-
-
Linares, M.1
Humbel, S.2
Braida, B.3
-
63
-
-
32144438652
-
An alternative interpretation of the C-H bond strengths of alkanes
-
Gronert S. An alternative interpretation of the C-H bond strengths of alkanes. J Org Chem 2006, 71:1209-1219.
-
(2006)
J Org Chem
, vol.71
, pp. 1209-1219
-
-
Gronert, S.1
-
64
-
-
3342983772
-
Resonance stabilization in allyl cation, radical, and anion
-
Gobbi A, Frenking G. Resonance stabilization in allyl cation, radical, and anion. J Am Chem Soc 1994, 116:9275-9286.
-
(1994)
J Am Chem Soc
, vol.116
, pp. 9275-9286
-
-
Gobbi, A.1
Frenking, G.2
-
65
-
-
33847798625
-
A thermodynamic analysis of solvation effects on the basicities of alkylamines. An electrostatic analysis of substituent effects
-
Aue DH, Webb HM, Bowers MT. A thermodynamic analysis of solvation effects on the basicities of alkylamines. An electrostatic analysis of substituent effects. J Am Chem Soc 1976, 98:318-329.
-
(1976)
J Am Chem Soc
, vol.98
, pp. 318-329
-
-
Aue, D.H.1
Webb, H.M.2
Bowers, M.T.3
-
66
-
-
33846093575
-
Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anions
-
Betowski LD, Enlow M, Riddick L, Aue DH. Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anions. J Phys Chem A 2006, 110;12927-12946.
-
(2006)
J Phys Chem A
, vol.110
, pp. 12927-12946
-
-
Betowski, L.D.1
Enlow, M.2
Riddick, L.3
Aue, D.H.4
-
67
-
-
0142196830
-
Stabilized and destabilized carbocations in the 1,6-methano[10]annulene series
-
Creary X, Miller K. Stabilized and destabilized carbocations in the 1, 6-methano[10]annulene series. J Org Chem 2003, 68:8683-8692.
-
(2003)
J Org Chem
, vol.68
, pp. 8683-8692
-
-
Creary, X.1
Miller, K.2
-
68
-
-
58149218380
-
Chiral aromaticities. A topological exploration of Möbius homoaromaticity
-
Allan CSM, Rzepa HS. Chiral aromaticities. A topological exploration of Möbius homoaromaticity. J Chem Theory and Comput 2008, 4:1841-1848.
-
(2008)
J Chem Theory and Comput
, vol.4
, pp. 1841-1848
-
-
Allan, C.S.M.1
Rzepa, H.S.2
-
69
-
-
33845527882
-
Aromaticity and Möbius antiaromaticity in moncyclic [11]annulene cations
-
Warner P. Aromaticity and Möbius antiaromaticity in moncyclic [11]annulene cations. J Org Chem 2006, 71:9271-9282.
-
(2006)
J Org Chem
, vol.71
, pp. 9271-9282
-
-
Warner, P.1
-
70
-
-
34548162137
-
Are antiaromatic rings stacked face-to-face aromatic?
-
Corminboeuf C, Schleyer PvR, Warner P. Are antiaromatic rings stacked face-to-face aromatic? Org Lett 2007, 9:3263-3266.
-
(2007)
Org Lett
, vol.9
, pp. 3263-3266
-
-
Corminboeuf, C.1
Schleyer, P.2
Warner, P.3
-
71
-
-
24944569251
-
Y-Aromaticity: why is the trimethylenemethane dication more stable than the butadienyl dication?
-
Mo Y. Y-Aromaticity: why is the trimethylenemethane dication more stable than the butadienyl dication? J Org Chem 2005, 70:7605-7616.
-
(2005)
J Org Chem
, vol.70
, pp. 7605-7616
-
-
Mo, Y.1
-
72
-
-
0037038637
-
Delocalization does not always stabilize: a quantum chemical analysis of α-substituent effects on 54 alkyl and vinyl cations
-
Alem Kv, Lodder G, Zuilhof H. Delocalization does not always stabilize: a quantum chemical analysis of α-substituent effects on 54 alkyl and vinyl cations. J Phys Chem A 2002, 106:10681-10690.
-
(2002)
J Phys Chem A
, vol.106
, pp. 10681-10690
-
-
Alem, K.1
Lodder, G.2
Zuilhof, H.3
-
73
-
-
64249147751
-
Systematic repression of β-silyl carbocation stabilization
-
references therein.
-
Creary X, Kochly ED. Systematic repression of β-silyl carbocation stabilization. J Org Chem 2009, 74:2134-2144, and references therein.
-
(2009)
J Org Chem
, vol.74
, pp. 2134-2144
-
-
Creary, X.1
Kochly, E.D.2
-
74
-
-
72249121862
-
γ-Silyl cyclobutyl carbocations
-
references therein
-
Creary X, Kochly ED. γ-Silyl cyclobutyl carbocations. J Org Chem 2009, 74:9044-9053, and references therein.
-
(2009)
J Org Chem
, vol.74
, pp. 9044-9053
-
-
Creary, X.1
Kochly, E.D.2
-
75
-
-
34548189449
-
Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta π donors
-
Winter AH Falvey DE, Cramer CJ, Gherman BF. Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta π donors. J Am Chem Soc 2007, 129:10113-10119.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 10113-10119
-
-
Winter, A.H.1
Falvey, D.E.2
Cramer, C.J.3
Gherman, B.F.4
-
76
-
-
11244276944
-
The protonation of cubane revisited
-
Fokin AA, Tkachenko BA, Gunchenko PA, Schreiner PR. The protonation of cubane revisited. Angew Chem Int Ed 2005, 44:146-149.
-
(2005)
Angew Chem Int Ed
, vol.44
, pp. 146-149
-
-
Fokin, A.A.1
Tkachenko, B.A.2
Gunchenko, P.A.3
Schreiner, P.R.4
-
77
-
-
70349909554
-
Norbornyl ion-pair leakage in electrophilic addition of HCl to nortricyclene and norbornene
-
Kong J, Roy D, Lenoir D, Zhang X, Zou J, Schleyer, PvR. Norbornyl ion-pair leakage in electrophilic addition of HCl to nortricyclene and norbornene. Org Lett 2009, 11:4684-4687.
-
(2009)
Org Lett
, vol.11
, pp. 4684-4687
-
-
Kong, J.1
Roy, D.2
Lenoir, D.3
Zhang, X.4
Zou, J.5
Schleyer, P.6
-
78
-
-
84961974955
-
DFT calculations on the protonation of two 1,3-butadiyne units fixed in medium-sized rings
-
Esser B, Gleiter R. DFT calculations on the protonation of two 1, 3-butadiyne units fixed in medium-sized rings. J Org Chem 2006, 71:5126-5135.
-
(2006)
J Org Chem
, vol.71
, pp. 5126-5135
-
-
Esser, B.1
Gleiter, R.2
-
79
-
-
84961986777
-
Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted α-methoxystyrenes and substituted acetic acids
-
Wong KY, Richard JP, Gau J. Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted α-methoxystyrenes and substituted acetic acids. J Am Chem Soc 2009, 131:13963-13971.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 13963-13971
-
-
Wong, K.Y.1
Richard, J.P.2
Gau, J.3
-
80
-
-
28744442745
-
Evidence for different types of water participation in the solvolysis of 1-adamantyl, tert-butyl, and methyl chlorides from density functional theory computations
-
Martinez, AG, Vilar ET, Barcina, JO, de la Cerero S. Evidence for different types of water participation in the solvolysis of 1-adamantyl, tert-butyl, and methyl chlorides from density functional theory computations. J Org Chem 2005, 70:10238-10246.
-
(2005)
J Org Chem
, vol.70
, pp. 10238-10246
-
-
Martinez, A.G.1
Vilar, E.T.2
Barcina, J.O.3
de la Cerero, S.4
-
81
-
-
56349087917
-
Theoretical studies on the carcinogenic activity of diol epoxide derivatives of PAH: proton affinity and aromaticity as decisive descriptors
-
Vijayalakshmi KP, Suresh CH. Theoretical studies on the carcinogenic activity of diol epoxide derivatives of PAH: proton affinity and aromaticity as decisive descriptors. Org Biomol Chem 2008, 6:4384-4390.
-
(2008)
Org Biomol Chem
, vol.6
, pp. 4384-4390
-
-
Vijayalakshmi, K.P.1
Suresh, C.H.2
-
82
-
-
46949089268
-
Recent excursions to the borderlands between the realms of concerted and stepwise: carbocation cascades in natural products biosynthesis
-
Tantillo DJ. Recent excursions to the borderlands between the realms of concerted and stepwise: carbocation cascades in natural products biosynthesis. J Phys Org Chem 2008, 21:561-570.
-
(2008)
J Phys Org Chem
, vol.21
, pp. 561-570
-
-
Tantillo, D.J.1
-
83
-
-
69249168676
-
A potential energy surface bifurcation in terpene biosynthesis
-
Hong YJ, Tantillo DJ. A potential energy surface bifurcation in terpene biosynthesis. Nat Chem 2009, 1:384-389.
-
(2009)
Nat Chem
, vol.1
, pp. 384-389
-
-
Hong, Y.J.1
Tantillo, D.J.2
-
84
-
-
35848965918
-
Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase
-
Allemann RK, Young NJ, Ma S, Truhlar DG, Gao J. Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. J Am Chem Soc 2007, 129:13008-13013.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 13008-13013
-
-
Allemann, R.K.1
Young, N.J.2
Ma, S.3
Truhlar, D.G.4
Gao, J.5
-
85
-
-
0038369888
-
Structural basis for antibody catalysis of a cationic cyclization reaction
-
Zhu X, Heine A, Monnat F, Houk KN, Janda KD, Wilson IA. Structural basis for antibody catalysis of a cationic cyclization reaction. J Mol Biol 2003, 329:69-83.
-
(2003)
J Mol Biol
, vol.329
, pp. 69-83
-
-
Zhu, X.1
Heine, A.2
Monnat, F.3
Houk, K.N.4
Janda, K.D.5
Wilson, I.A.6
-
86
-
-
67650066252
-
Unraveling the catalytic pathway of metalloenzyme farnesyltransferase through QM/MM computation
-
Ho M-H, De Vivo M, Peraro MD, Klein M L. Unraveling the catalytic pathway of metalloenzyme farnesyltransferase through QM/MM computation. J Chem Theory and Comput 2009, 5:1657-1666.
-
(2009)
J Chem Theory and Comput
, vol.5
, pp. 1657-1666
-
-
Ho, M.-H.1
De Vivo, M.2
Peraro, M.3
-
87
-
-
0030781006
-
Computational investigations of carbenium ion reactions relevant to sterol biosynthesis
-
Jenson C, Jorgensen WL. Computational investigations of carbenium ion reactions relevant to sterol biosynthesis. J Am Chem Soc 1997, 119:10846-10854.
-
(1997)
J Am Chem Soc
, vol.119
, pp. 10846-10854
-
-
Jenson, C.1
Jorgensen, W.L.2
-
88
-
-
77951084072
-
Formation of beyerene, kaurene, trachylobane, and atiserene diterpenes by rearrangements that avoid secondary carbocations
-
Hong YJ, Tantillo DJ. Formation of beyerene, kaurene, trachylobane, and atiserene diterpenes by rearrangements that avoid secondary carbocations. J Am Chem Soc 2010, 132:5375-5386.
-
(2010)
J Am Chem Soc
, vol.132
, pp. 5375-5386
-
-
Hong, Y.J.1
Tantillo, D.J.2
-
89
-
-
33646351072
-
Nonclassical carbocations as C-H hydrogen bond donors
-
Bojin MD, Tantillo DJ. Nonclassical carbocations as C-H hydrogen bond donors. J Phys Chem A 2006, 110:4810-4816.
-
(2006)
J Phys Chem A
, vol.110
, pp. 4810-4816
-
-
Bojin, M.D.1
Tantillo, D.J.2
-
90
-
-
35949004334
-
Perturbing the structure of the 2-norbornyl cation through C-H{dot operator}N and C-H{dot operator}pi interactions
-
Hong YJ, Tantillo DJ. Perturbing the structure of the 2-norbornyl cation through C-H{dot operator}N and C-H{dot operator}pi interactions. J Org Chem 2007, 72:8877-8881.
-
(2007)
J Org Chem
, vol.72
, pp. 8877-8881
-
-
Hong, Y.J.1
Tantillo, D.J.2
-
91
-
-
0037191851
-
Bridged and open carbocation structures as a function of the correlation level in ab initio calculations: the 4-methyl-2-pentyl cation
-
references therein
-
Fǎrcaşiu D, Lukinskas P, Pamidighantam SV. Bridged and open carbocation structures as a function of the correlation level in ab initio calculations: the 4-methyl-2-pentyl cation. J Phys Chem A 2002, 106:11672-11675, and references therein.
-
(2002)
J Phys Chem A
, vol.106
, pp. 11672-11675
-
-
Fǎrcaşiu, D.1
Lukinskas, P.2
Pamidighantam, S.V.3
-
93
-
-
34547319458
-
Carbocation branching observed in a simulation
-
East ALL, Bucko, T, Hafner J. Carbocation branching observed in a simulation. J Phys Chem A 2007, 111:5945-5947.
-
(2007)
J Phys Chem A
, vol.111
, pp. 5945-5947
-
-
East, A.L.L.1
Bucko, T.2
Hafner, J.3
-
94
-
-
47049113725
-
Thermochemical kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium
-
Mackie ID, Govindhakannan J, DiLabio GA. Thermochemical kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium. J Phys Chem A 2008, 112:4004-4010.
-
(2008)
J Phys Chem A
, vol.112
, pp. 4004-4010
-
-
Mackie, I.D.1
Govindhakannan, J.2
DiLabio, G.A.3
-
95
-
-
23044438134
-
A theoretical comparison of Lewis acid vs Bronsted acid catalysis for n-hexane → propane + propene
-
Li Q, Hunter KC, East ALL. A theoretical comparison of Lewis acid vs Bronsted acid catalysis for n-hexane → propane + propene. J Phys Chem A 2005, 109:6223-6231.
-
(2005)
J Phys Chem A
, vol.109
, pp. 6223-6231
-
-
Li, Q.1
Hunter, K.C.2
East, A.L.L.3
-
96
-
-
47149103456
-
Theoretical studies of carbocations in ion pairs. 8. Search for anchimeric assistance in the ionization of 2-butyl cation precursors
-
Fǎrcaşiu D, Leu R. Theoretical studies of carbocations in ion pairs. 8. Search for anchimeric assistance in the ionization of 2-butyl cation precursors. J Phys Chem A 2008, 112:2955-2961.
-
(2008)
J Phys Chem A
, vol.112
, pp. 2955-2961
-
-
Fǎrcaşiu, D.1
Leu, R.2
-
97
-
-
0037467002
-
Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts
-
Clark, LA, Sierka M, Sauer J. Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts. J Am Chem Soc 2003, 125:2136-2141.
-
(2003)
J Am Chem Soc
, vol.125
, pp. 2136-2141
-
-
Clark, L.A.1
Sierka, M.2
Sauer, J.3
-
98
-
-
1642494619
-
Computational elucidation of the transition state shape selectivity phenomenon
-
Clark LA, Sierka M, Sauer J. Computational elucidation of the transition state shape selectivity phenomenon. J Am Chem Soc 2004, 126:936-947.
-
(2004)
J Am Chem Soc
, vol.126
, pp. 936-947
-
-
Clark, L.A.1
Sierka, M.2
Sauer, J.3
-
99
-
-
84877830896
-
Gas phase basicities, experiment and theory
-
In: Nibbering NMM, ed. Oxford: Elsevier;
-
Aue DH. Gas phase basicities, experiment and theory. In: Nibbering NMM, ed. The Encyclopedia of Mass Spectrometry. Vol 4. Oxford: Elsevier; 2005, 64-78.
-
(2005)
The Encyclopedia of Mass Spectrometry
, vol.4
, pp. 64-78
-
-
Aue, D.H.1
|