THEORETICAL CALCULATIONS OF PROTON AFFINITIES OF AZINES - PREDICTION OF THE RELATIVE BASICITIES AND PREFERRED PROTONATION SITES

被引：32

作者：

SANZ, JF ^{[1
]}

ANGUIANO, J ^{[1
]}

VILARRASA, J ^{[1
]}

机构：

[1] UNIV BARCELONA 3,FAC QUIM,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1988年 / 9卷 / 07期

关键词：

D O I：

10.1002/jcc.540090709

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：784 / 789

页数：6

共 30 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[2] BINKLEY JS, GAUSSIAN 82
[3] BOULTON AJ, 1984, COMPREHENSIVE HET 2B, V3
[4] CONCEPTUAL-MODEL OF THROUGH-BONDS INTERACTIONS
BRUNCK, TK
WEINHOLD, F
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (15) : 4392 - 4393
[5] EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES
CHANDRASEKHAR, J
ANDRADE, JG
SCHLEYER, PV
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (18) : 5609 - 5612
[6] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
CLARK, T
CHANDRASEKHAR, J
SPITZNAGEL, GW
SCHLEYER, PV
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) : 294 - 301
[7] VARIANCE ALGORITHM FOR MINIMIZATION
DAVIDON, WC
[J]. COMPUTER JOURNAL, 1968, 10 (04) : 406 - &
[8] BASIS SET AND CORRELATION-EFFECTS ON COMPUTED PROTON AFFINITIES OF SOME OXYGEN AND NITROGEN BASES
DELBENE, JE
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (04) : 296 - 301
[9] GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN
DEWAR, MJS
THIEL, W
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4907 - 4917
[10] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS
DEWAR, MJS
THIEL, W
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4899 - 4907

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