-
1
-
-
0035353539
-
Measuring aromaticity by NMR
-
DOI 10.1021/cr990359+
-
RH Mitchell 2001 Chem Rev 101 1301 1315 10.1021/cr990359+ 1:CAS:528:DC%2BD3MXhslagsLc%3D (Pubitemid 35373003)
-
(2001)
Chemical Reviews
, vol.101
, Issue.5
, pp. 1301-1315
-
-
Mitchell, R.H.1
-
6
-
-
0347477024
-
-
In Discrete Mathematics of Molecules Harwod, Chichester, England
-
Rouvray DH, King RB (2002) Topology in Chemistry. In: Discrete Mathematics of Molecules, Harwod, Chichester, England
-
(2002)
Topology in Chemistry
-
-
Rouvray, D.H.1
King, R.B.2
-
8
-
-
0141789719
-
-
10.1021/cr9903656 1:CAS:528:DC%2BD3sXlslKms7o%3D
-
M Randic 2003 Chem Rev 103 3449 3606 10.1021/cr9903656 1:CAS:528:DC%2BD3sXlslKms7o%3D
-
(2003)
Chem Rev
, vol.103
, pp. 3449-3606
-
-
Randic, M.1
-
10
-
-
33745219901
-
V, Zubatyuk R I, Grob L, Leszczynski J
-
10.1016/j.molstruc.2006.01.019 1:CAS:528:DC%2BD28XmsVyisbg%3D
-
OV Shishkin IV Omelchenko M Krasovska 2006 V, Zubatyuk R I, Grob L, Leszczynski J J Mol Struct 791 158 164 10.1016/j.molstruc.2006.01.019 1:CAS:528:DC%2BD28XmsVyisbg%3D
-
(2006)
J Mol Struct
, vol.791
, pp. 158-164
-
-
Shishkin, O.V.1
Omelchenko, I.V.2
Krasovska, M.3
-
11
-
-
27544510655
-
-
1:CAS:528:DyaK3sXlvFSntw%3D%3D
-
TM Krygowski 1993 J Chem Inf Comput Sci 33 70 78 1:CAS:528: DyaK3sXlvFSntw%3D%3D
-
(1993)
J Chem Inf Comput Sci
, vol.33
, pp. 70-78
-
-
Krygowski, T.M.1
-
12
-
-
33751158301
-
Giambiagi MSd
-
10.1021/j100075a013 1:CAS:528:DyaK2cXktFygsbw%3D
-
KC Mundim M Giambiagi 1994 Giambiagi MSd J Phys Chem 98 6118 6119 10.1021/j100075a013 1:CAS:528:DyaK2cXktFygsbw%3D
-
(1994)
J Phys Chem
, vol.98
, pp. 6118-6119
-
-
Mundim, K.C.1
Giambiagi, M.2
-
17
-
-
34547241472
-
Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons
-
DOI 10.1002/jcc.20647
-
M Mandado M Gonzalez-Moa RA Mosquera 2007 J Comput Chem 28 1625 1633 10.1002/jcc.20647 1:CAS:528:DC%2BD2sXmsFekt7s%3D (Pubitemid 47146538)
-
(2007)
Journal of Computational Chemistry
, vol.28
, Issue.10
, pp. 1625-1633
-
-
Mandado, M.1
Gonzalez-Moa, M.J.2
Mosquera, R.A.3
-
18
-
-
33845416380
-
Multicenter delocalization indices vs. properties of the electron density at ring critical points: A study on polycyclic aromatic hydrocarbons
-
DOI 10.1016/j.cplett.2006.11.009, PII S000926140601654X
-
M Mandado P Bultinck M Gonzalez-Moa RA Mosquera 2006 Chem Phys Lett 433 5 9 10.1016/j.cplett.2006.11.009 1:CAS:528:DC%2BD28Xhtlaiu7zJ (Pubitemid 44889248)
-
(2006)
Chemical Physics Letters
, vol.433
, Issue.1-3
, pp. 5-9
-
-
Mandado, M.1
Bultinck, P.2
Gonzalez-Moa, M.J.3
Mosquera, R.A.4
-
22
-
-
33750347300
-
Analysis of electron delocalization in aromatic systems: Individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
-
DOI 10.1021/jp0631329
-
M Güell E Matito JM Luis J Poater M Sola 2006 J Phys Chem A 110 11569 11574 10.1021/jp0631329 (Pubitemid 44626488)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.40
, pp. 11569-11574
-
-
Guell, M.1
Matito, E.2
Luis, J.M.3
Poater, J.4
Sola, M.5
-
23
-
-
0037455221
-
-
10.1002/chem.200390041 1:CAS:528:DC%2BD3sXnvFCkuw%3D%3D
-
J Poater X Fradera M Duran M Sola 2003 Chem Eur J 9 400 406 10.1002/chem.200390041 1:CAS:528:DC%2BD3sXnvFCkuw%3D%3D
-
(2003)
Chem Eur J
, vol.9
, pp. 400-406
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Sola, M.4
-
24
-
-
23844455882
-
Multicenter bond indices as a new means for the quantitative characterization of homoaromaticity
-
DOI 10.1021/jp052179b
-
R Ponec P Bultinck A Gallegos-Saliner 2005 J Phys Chem A 109 6606 6609 10.1021/jp052179b 1:CAS:528:DC%2BD2MXls1ajt7k%3D (Pubitemid 41163159)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.29
, pp. 6606-6609
-
-
Ponec, R.1
Bultinck, P.2
Saliner, A.G.3
-
25
-
-
0037455221
-
-
10.1002/chem.200390041 1:CAS:528:DC%2BD3sXnvFCkuw%3D%3D
-
J Poater X Fradera M Duran M Sola 2003 Eur J Chem 9 400 406 10.1002/chem.200390041 1:CAS:528:DC%2BD3sXnvFCkuw%3D%3D
-
(2003)
Eur J Chem
, vol.9
, pp. 400-406
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Sola, M.4
-
27
-
-
22544482677
-
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
-
DOI 10.1002/poc.922
-
P Bultinck R Ponec SV Damme 2005 J Phys Org Chem 18 706 718 10.1002/poc.922 1:CAS:528:DC%2BD2MXmslCqsb4%3D (Pubitemid 41013081)
-
(2005)
Journal of Physical Organic Chemistry
, vol.18
, Issue.8
, pp. 706-718
-
-
Bultinck, P.1
Ponec, R.2
Van Damme, S.3
-
28
-
-
0010762104
-
-
10.1007/BF01339530
-
EZ Hückel 1931 Phys 70 204 286 10.1007/BF01339530
-
(1931)
Phys
, vol.70
, pp. 204-286
-
-
Hückel, E.Z.1
-
29
-
-
0012236925
-
-
10.1007/BF01341936
-
EZ Hückel 1932 Phys 76 628 648 10.1007/BF01341936
-
(1932)
Phys
, vol.76
, pp. 628-648
-
-
Hückel, E.Z.1
-
30
-
-
34547528768
-
Properties of aromaticity indices based on the one-electron density matrix
-
DOI 10.1021/jp0716132
-
J Cioslowski E Matito M Sola 2007 J Phys Chem A 111 6521 6525 10.1021/jp0716132 1:CAS:528:DC%2BD2sXms1CisLs%3D (Pubitemid 47184355)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.28
, pp. 6521-6525
-
-
Cioslowski, J.1
Matito, E.2
Sola, M.3
-
31
-
-
27744550549
-
Introduction: Delocalization - Pi and Sigma
-
DOI 10.1021/cr030095y
-
S PvR 2005 Chem Rev 105 3433 3435 10.1021/cr030095y (Pubitemid 41622390)
-
(2005)
Chemical Reviews
, vol.105
, Issue.10
, pp. 3433-3435
-
-
Von Rague Schleyer, P.1
-
32
-
-
0011190497
-
-
Schleyer PvR, Maerker C, Dransfeld A, Jiao H, Hommes NJRvE (1996) J Am Chem Soc 118:6317-6318
-
(1996)
J Am Chem Soc
, vol.118
, pp. 6317-6318
-
-
Pvr, S.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Njrve, H.5
-
33
-
-
0035353481
-
Aromaticity: Introduction
-
DOI 10.1021/cr0103221
-
S PvR 2001 Chem Rev 101 1115 1117 10.1021/cr0103221 (Pubitemid 35372996)
-
(2001)
Chemical Reviews
, vol.101
, Issue.5
, pp. 1115-1117
-
-
Von Rague Schleyer, P.1
-
35
-
-
0034650096
-
-
10.1016/S0301-0104(99)00342-0 1:CAS:528:DC%2BD3cXhsFCgu74%3D
-
W Bailey 2000 Chem Phys 252 57 66 10.1016/S0301-0104(99)00342-0 1:CAS:528:DC%2BD3cXhsFCgu74%3D
-
(2000)
Chem Phys
, vol.252
, pp. 57-66
-
-
Bailey, W.1
-
36
-
-
2542500632
-
-
10.1016/j.cplett.2004.04.065 1:CAS:528:DC%2BD2cXksValsbw%3D
-
SK Amini NL Hadipour F Elmi 2004 Chem Phys Lett 391 95 100 10.1016/j.cplett.2004.04.065 1:CAS:528:DC%2BD2cXksValsbw%3D
-
(2004)
Chem Phys Lett
, vol.391
, pp. 95-100
-
-
Amini, S.K.1
Hadipour, N.L.2
Elmi, F.3
-
37
-
-
14844344040
-
2H nuclear quadrupole coupling constants
-
DOI 10.1021/jp046216v
-
F Elmi NL Hadipour 2005 J Phys Chem A 109 1729 1733 10.1021/jp046216v 1:CAS:528:DC%2BD2MXps1Oitg%3D%3D (Pubitemid 40352368)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.8
, pp. 1729-1733
-
-
Elmi, F.1
Hadipour, N.L.2
-
39
-
-
0345491105
-
-
10.1103/PhysRevB.37.785 1:CAS:528:DyaL1cXktFWrtbw%3D
-
C Lee W Yang RG Parr 1988 Phys Rev B 37 785 789 10.1103/PhysRevB.37.785 1:CAS:528:DyaL1cXktFWrtbw%3D
-
(1988)
Phys Rev B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
40
-
-
1242346134
-
-
Gaussian Inc Pittsburgh, PA
-
Frisch MJ et al. (2003) Gaussian03. Gaussian Inc, Pittsburgh, PA
-
(2003)
Gaussian03
-
-
Frisch, M.J.1
-
45
-
-
27744449419
-
Sigma- and Pi-electron delocalization: Focus on substituent effects
-
DOI 10.1021/cr030081s
-
TM Krygowski BT Stepien 2005 Chem Rev 105 3482 3512 10.1021/cr030081s 1:CAS:528:DC%2BD2MXns1aju7c%3D (Pubitemid 41622392)
-
(2005)
Chemical Reviews
, vol.105
, Issue.10
, pp. 3482-3512
-
-
Krygowski, T.M.1
Stepien, B.T.2
-
48
-
-
27744578989
-
Energetic aspects of cyclic pi-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies
-
DOI 10.1021/cr0300845
-
MK Cyranski 2005 Chem Rev 105 3773 3811 10.1021/cr0300845 1:CAS:528:DC%2BD2MXps1eqsrs%3D (Pubitemid 41622398)
-
(2005)
Chemical Reviews
, vol.105
, Issue.10
, pp. 3773-3811
-
-
Cyranski, M.K.1
-
49
-
-
28944446092
-
A novel approach in analyzing aromaticity by homo- And isostructural reactions: An ab initio study of fluorobenzenes
-
DOI 10.1021/jp0532871
-
D Baric B Kovacevic ZB Maksic T Muller 2005 J Phys Chem A 109 10594 10606 10.1021/jp0532871 1:CAS:528:DC%2BD2MXhtFKltbfI (Pubitemid 41784861)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.46
, pp. 10594-10606
-
-
Baric, D.1
Kovacevic, B.2
Maksic, Z.B.3
Muller, T.4
-
50
-
-
67049137355
-
Schleyer PvR, Puchta R, Kiran B, Mauksch M, Hommes NJRvE, Alkorta i
-
10.1021/jp902983r 1:CAS:528:DC%2BD1MXmsVegt7s%3D
-
JI Wu FG Puhlhofer 2009 Schleyer PvR, Puchta R, Kiran B, Mauksch M, Hommes NJRvE, Alkorta I J Phys Chem A 113 6789 6794 10.1021/jp902983r 1:CAS:528:DC%2BD1MXmsVegt7s%3D
-
(2009)
J Phys Chem A
, vol.113
, pp. 6789-6794
-
-
Wu, J.I.1
Puhlhofer, F.G.2
-
51
-
-
0034254102
-
Giambiagi MSd, Silva CDdS, Figueiredo Apd
-
10.1039/b002009p 1:CAS:528:DC%2BD3cXltVyrt7k%3D
-
M Giambiagi 2000 Giambiagi MSd, Silva CDdS, Figueiredo Apd Phys Chem Chem Phys 2 3381 3392 10.1039/b002009p 1:CAS:528:DC%2BD3cXltVyrt7k%3D
-
(2000)
Phys Chem Chem Phys
, vol.2
, pp. 3381-3392
-
-
Giambiagi, M.1
-
52
-
-
0000698646
-
-
10.1021/ja00175a005 1:CAS:528:DyaK3cXltlWhtbo%3D
-
K Jug AM Koster 1990 J Am Chem Soc 112 6772 6777 10.1021/ja00175a005 1:CAS:528:DyaK3cXltlWhtbo%3D
-
(1990)
J Am Chem Soc
, vol.112
, pp. 6772-6777
-
-
Jug, K.1
Koster, A.M.2
-
53
-
-
33845551526
-
-
10.1021/jo00156a038 1:CAS:528:DyaL3sXhsF2rsb4%3D
-
K Jug 1983 J Org Chem 48 1344 1348 10.1021/jo00156a038 1:CAS:528:DyaL3sXhsF2rsb4%3D
-
(1983)
J Org Chem
, vol.48
, pp. 1344-1348
-
-
Jug, K.1
-
54
-
-
33750957758
-
Local aromaticity study of heterocycles using n-center delocalization indices: The role of aromaticity on the relative stability of position isomers
-
DOI 10.1016/j.tet.2006.10.022, PII S0040402006016413
-
M Mandado N Otero RA Mosquera 2006 Tetrahedron 62 12204 12210 10.1016/j.tet.2006.10.022 1:CAS:528:DC%2BD28Xht1CmsbfN (Pubitemid 44738957)
-
(2006)
Tetrahedron
, vol.62
, Issue.52
, pp. 12204-12210
-
-
Mandado, M.1
Otero, N.2
Mosquera, R.A.3
-
55
-
-
27744481399
-
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches
-
DOI 10.1021/cr030085x
-
J Poater M Duran M Sola B Silvi 2005 Chem Rev 105 3911 3947 10.1021/cr030085x 1:CAS:528:DC%2BD2MXmtVChtbc%3D (Pubitemid 41630339)
-
(2005)
Chemical Reviews
, vol.105
, Issue.10
, pp. 3911-3947
-
-
Poater, J.1
Duran, M.2
Sola, M.3
Silvi, B.4
-
57
-
-
44649159599
-
-
10.1016/j.cplett.2008.04.122 1:CAS:528:DC%2BD1cXmvFOnur8%3D
-
A Mohajeri A Ashrafi 2008 Chem Phys Lett 458 378 10.1016/j.cplett.2008. 04.122 1:CAS:528:DC%2BD1cXmvFOnur8%3D
-
(2008)
Chem Phys Lett
, vol.458
, pp. 378
-
-
Mohajeri, A.1
Ashrafi, A.2
-
58
-
-
0000440196
-
-
10.1002/(SICI)1097-461X(1998)70: 3<503::AID-QUA6>3.0.CO;2-Y 1:CAS:528:DyaK1cXmslKhs78%3D
-
Y Anusooya A Chakrabarti SK Pati S Ramasesha 1998 Int J Quantum Chem 70 503 10.1002/(SICI)1097-461X(1998)70:3<503::AID-QUA6>3.0.CO;2-Y 1:CAS:528:DyaK1cXmslKhs78%3D
-
(1998)
Int J Quantum Chem
, vol.70
, pp. 503
-
-
Anusooya, Y.1
Chakrabarti, A.2
Pati, S.K.3
Ramasesha, S.4
-
59
-
-
0038707940
-
The relation between endohedral chemical shifts and local aromaticities in fullerenes
-
DOI 10.1002/(SICI)1521-3765(19980416)4: 4<734::AID-CHEM734>3.0. CO;2-C
-
M Buhl 1998 Eur J Chem 4 734 739 10.1002/(SICI)1521-3765(19980416)4: 4<734::AID-CHEM734>3.0.CO;2-C 1:CAS:528:DyaK1cXjtVyqt7c%3D (Pubitemid 28286178)
-
(1998)
Chemistry - A European Journal
, vol.4
, Issue.4
, pp. 734-739
-
-
Buhl, M.1
-
61
-
-
3142572766
-
-
10.1016/j.cplett.2004.05.122 1:CAS:528:DC%2BD2cXlsFKgtLk%3D
-
J Aihara 2004 Chem Phys Lett 393 7 11 10.1016/j.cplett.2004.05.122 1:CAS:528:DC%2BD2cXlsFKgtLk%3D
-
(2004)
Chem Phys Lett
, vol.393
, pp. 7-11
-
-
Aihara, J.1
-
62
-
-
23644454377
-
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity
-
DOI 10.1016/j.theochem.2005.02.020, PII S0166128005001491
-
E Matito J Poater M Duran M Sola 2005 J Mol Struct Theochem 727 165 171 10.1016/j.theochem.2005.02.020 1:CAS:528:DC%2BD2MXot1Cjtbw%3D (Pubitemid 41133249)
-
(2005)
Journal of Molecular Structure: THEOCHEM
, vol.727
, Issue.1-3 SPEC. ISS.
, pp. 165-171
-
-
Matito, E.1
Poater, J.2
Duran, M.3
Sola, M.4
|