QUANTITATIVE-DETERMINATION OF THE TOTAL LOCAL POLARITY (CHARGE SEPARATION) IN MOLECULES

被引：114
作者：
BRINCK, T
MURRAY, JS
POLITZER, P
机构：
[1] Department of Chemistry, University of New Orleans, New Orleans, LA
来源：
MOLECULAR PHYSICS | 1992年 / 76卷 / 03期
关键词：
D O I：
10.1080/00268979200101561
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：
We introduce a polarity index-PI that is proposed as a measure of the charge separation in a molecule. PI can be viewed as the average deviation of the electrostatic potential on the surface of the molecule. It permits a quantitative assessment of total local polarity, even in a molecule that has zero dipole moment. In support of our formulation of PI, we show that it is related to an empirical polarity-polarizability parameter and also to the dielectric constant.
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页码：609 / 617
页数：9
相关论文
共 39 条
[1]   REGARDING A GENERALIZED SCALE OF SOLVENT POLARITIES [J].
ABBOUD, JL ;
TAFT, RW .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8325-8327
[2]   SOLVENT EFFECTS IN INFRARED SPECTROSCOPIC STUDIES OF HYDROGEN BONDING [J].
ALLERHAND, A ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (04) :371-+
[3]   MODIFICATION OF ONSAGER THEORY FOR A DIELECTRIC [J].
BLOCK, H ;
WALKER, SM .
CHEMICAL PHYSICS LETTERS, 1973, 19 (03) :363-364
[4]  
BROOKER LGS, 1965, J AM CHEM SOC, V87, P2433
[5]   THE EFFECT OF SOLVENTS UPON EQUILIBRIA, SPECTRA, AND REACTION RATES [J].
BROWNSTEIN, S .
CANADIAN JOURNAL OF CHEMISTRY, 1960, 38 (09) :1590-1596
[6]  
Debye P, 1912, PHYS Z, V13, P97
[7]   DEFORMED HARTREE-FOCK SOLUTIONS FOR ATOMS .3. CONVERGENT ITERATIVE PROCESS AND RESULTS FOR O-- [J].
DELGADOBARRIO, G ;
PRAT, RF .
PHYSICAL REVIEW A, 1975, 12 (06) :2288-2297
[8]  
DIMROTH K, 1963, LIEBIGS ANN CHEM, V661, P1
[9]   STRUCTURAL STUDIES OF BENZENE-DERIVATIVES .8. REFINEMENT OF THE CRYSTAL-STRUCTURE OF PARA-DINITROBENZENE [J].
DIRIENZO, F ;
DOMENICANO, A ;
DISANSEVERINO, LR .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1980, 36 (MAR) :586-591
[10]   HYDROGEN-BONDS AS DESIGN ELEMENTS IN ORGANIC-CHEMISTRY [J].
ETTER, MC .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (12) :4601-4610
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