Atoms in molecules investigation of the pKHB basicity scale:: electrostatic and covalent effects in hydrogen bonding

被引：23

作者：

Lamarche, O ^{[1
]}

Platts, JA ^{[1
]}

机构：

[1] Cardiff Univ, Dept Chem, Cardiff CF10 3TB, S Glam, Wales

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01581-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

DFT calculations on over 60 hydrogen bond bases and their complexes with hydrogen fluoride have been performed. By using properties computed at the B3LYP/6-31 +G(d,p) level of theory as predictors of pK(HB) multivariate analysis, the hydrogen bond scale can be regarded as a composite descriptor made of an electrostatic term (by using the minimum value of the electrostatic potential on the 0.001 a.u. isodensity contour surface of the isolated base) and of an overlap term (by using the bond order or the energy density calculated at the bond critical point of the most stable 1:1 HF complex). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：123 / 128

页数：6

共 31 条

[1] SCALES OF SOLUTE HYDROGEN-BONDING - THEIR CONSTRUCTION AND APPLICATION TO PHYSICOCHEMICAL AND BIOCHEMICAL PROCESSES [J].

ABRAHAM, MH .

CHEMICAL SOCIETY REVIEWS, 1993, 22 (02) :73-83

[2] COVALENT BOND ORDERS AND ATOMIC VALENCE INDEXES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES [J].

ANGYAN, JG ;

LOOS, M ;

MAYER, I .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (20) :5244-5248

[3]

Bader F.W., 1994, Atoms in molecules: a quantum theory

[4] PROPERTIES OF ATOMS IN MOLECULES - ATOMIC VOLUMES [J].

BADER, RFW ;

CARROLL, MT ;

CHEESEMAN, JR ;

CHANG, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (26) :7968-7979

[5] THE CHARACTERIZATION OF ATOMIC INTERACTIONS [J].

BADER, RFW ;

ESSEN, H .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1943-1960

[6] QUANTUM TOPOLOGY OF MOLECULAR CHARGE-DISTRIBUTIONS .3. THE MECHANICS OF AN ATOM IN A MOLECULE [J].

BADER, RFW .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (06) :2871-2883

[7] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[8] CALCULATION OF THE AVERAGE PROPERTIES OF ATOMS IN MOLECULES .2. [J].

BIEGLERKONIG, FW ;

BADER, RFW ;

TANG, TH .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :317-328

[9] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[10] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .15. 3-MEMBERED RINGS - BENT BONDS, RING STRAIN, AND SURFACE DELOCALIZATION [J].

CREMER, D ;

KRAKA, E .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3800-3810

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