FAMILY-INDEPENDENT RELATIONSHIPS BETWEEN COMPUTED MOLECULAR-SURFACE QUANTITIES AND SOLUTE HYDROGEN-BOND ACIDITY BASICITY AND SOLUTE-INDUCED METHANOL O-H INFRARED FREQUENCY-SHIFTS

被引：159

作者：

HAGELIN, H

MURRAY, JS

BRINCK, T

BERTHELOT, M

POLITZER, P

机构：

[1] UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148

[2] ROYAL INST TECHNOL,DEPT PHYS CHEM,S-10044 STOCKHOLM,SWEDEN

[3] UNIV NANTES,FAC SCI & TECH,SPECTROCHIM MOLEC LAB,F-44072 NANTES 03,FRANCE

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1995年 / 73卷 / 04期

关键词：

HYDROGEN BOND ACIDITY BASICITY; O-H FREQUENCY SHIFTS; MOLECULAR ELECTROSTATIC POTENTIAL;

D O I：

10.1139/v95-063

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface.

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页码：483 / 488

页数：6

相关论文

共 52 条

[1] HYDROGEN-BONDING .7. A SCALE OF SOLUTE HYDROGEN-BOND ACIDITY BASED ON LOG K-VALUES FOR COMPLEXATION IN TETRACHLOROMETHANE [J].

ABRAHAM, MH ;

GRELLIER, PL ;

PRIOR, DV ;

DUCE, PP ;

MORRIS, JJ ;

TAYLOR, PJ .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1989, (06) :699-711

[2] HYDROGEN-BONDING .10. A SCALE OF SOLUTE HYDROGEN-BOND BASICITY USING LOG K VALUES FOR COMPLEXATION IN TETRACHLOROMETHANE [J].

ABRAHAM, MH ;

GRELLIER, PL ;

PRIOR, DV ;

MORRIS, JJ ;

TAYLOR, PJ .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1990, (04) :521-529

[3] HYDROGEN-BONDING .6. A THERMODYNAMICALLY-BASED SCALE OF SOLUTE HYDROGEN-BOND BASICITY [J].

ABRAHAM, MH ;

GRELLIER, PL ;

PRIOR, DV ;

MORRIS, JJ ;

TAYLOR, PJ ;

LAURENCE, C ;

BERTHELOT, M .

TETRAHEDRON LETTERS, 1989, 30 (19) :2571-2574

[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 NATURE OF HYDROGEN-BONDING IN THE NN-HF, OC-HF, AND HCN-HF COMPLEXES [J].

BENZEL, MA ;

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :4052-4062

[6] HYDROGEN-BOND BASICITY OF NITRILES [J].

BERTHELOT, M ;

HELBERT, M ;

LAURENCE, C ;

LEQUESTEL, JY .

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1993, 6 (05) :302-306

[7] HYDROGEN-BOND BASICITY OF ESTERS, LACTONES AND CARBONATES [J].

BESSEAU, F ;

LAURENCE, C ;

BERTHELOT, M .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1994, (03) :485-489

[8]

BOGAERTS S, 1979, B SOC CHIM BELG, V88, P1003

[9] RELATIONSHIPS BETWEEN THE AQUEOUS ACIDITIES OF SOME CARBON, OXYGEN, AND NITROGEN ACIDS AND THE CALCULATED SURFACE LOCAL IONIZATION ENERGIES OF THEIR CONJUGATE BASES [J].

BRINCK, T ;

MURRAY, JS ;

POLITZER, P .

JOURNAL OF ORGANIC CHEMISTRY, 1991, 56 (17) :5012-5015

[10] QUANTITATIVE-DETERMINATION OF THE TOTAL LOCAL POLARITY (CHARGE SEPARATION) IN MOLECULES [J].

BRINCK, T ;

MURRAY, JS ;

POLITZER, P .

MOLECULAR PHYSICS, 1992, 76 (03) :609-617

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