ELECTROSTATIC INTERACTIONS AND HYDROGEN-BOND IN CLUSTERS - THEORETICAL APPROACH

被引：12
|
作者：
MILLIE, P
BRENNER, V
机构：
来源：
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1995年 / 92卷 / 02期
关键词：
D O I：
10.1051/jcp/1995920428
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Some semi-empirical methods for calculation of the leading terms of the intermolecular potential are reviewed, In particular,, the semi-empirical approach based on the exchange perturbation theory is closely inspected. The balance between the electrostatic interaction and the repulsion-dispersion term is specially discussed. The difficulties remaining in the case of a strong hydrogen bond, i.e, the calculation of repulsion and polarization terms are analysed. Many examples are given all along the overall discussion.
引用
收藏
页码：428 / 444
页数：17
相关论文
共 50 条
  • [1] Electrostatic interactions and hydrogen bonds in clusters. Theoretical approach
    Millie, P.
    Brenner, V.
    Journal de Chimie Physique et de Physico-Chimie Biologique, 92 (02):
  • [2] Hydrogen-bond interactions in morpholinium bromide
    Padayachy, Kamentheren
    Mgcima, Zolani
    Fernandes, Manuel A.
    Marques, Helder M.
    de Sousa, Alvaro S.
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2011, 67 : O2594 - U2047
  • [3] HYDROGEN-BOND INTERACTIONS WITH SULFUR DONORS
    SHERRY, AD
    PURCELL, KF
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (06) : 1848 - &
  • [4] Evaluating Competing Intermolecular Interactions through Molecular Electrostatic Potentials and Hydrogen-Bond Propensities
    Sandhu, Bhupinder
    McLean, Ann
    Sinha, Abhijeet S.
    Desper, John
    Sarjeant, Amy A.
    Vyas, Shyam
    Reutzel-Edens, Susan M.
    Aakeroy, Christer B.
    CRYSTAL GROWTH & DESIGN, 2018, 18 (01) : 466 - 478
  • [5] A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach
    Pandiyan, B. Vijaya
    Kolandaivel, P.
    Deepa, P.
    MOLECULAR PHYSICS, 2014, 112 (12) : 1609 - 1623
  • [6] Theoretical Studies on Intermolecular Hydrogen-bond Interactions between Hexamethylenetetramine and Nitric Acid
    陈丽珍
    张琳
    任福德
    曹端林
    任君
    结构化学, 2013, 32 (01) : 7 - 16
  • [7] Theoretical Studies on Intermolecular Hydrogen-bond Interactions between Hexamethylenetetramine and Nitric Acid
    Chen Li-Zhen
    Zhang Lin
    Ren Fu-De
    Cao Duan-Lin
    Ren Jun
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 32 (01) : 7 - 16
  • [8] Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study
    M. Karthika
    L. Senthilkumar
    R. Kanakaraju
    Structural Chemistry, 2014, 25 : 197 - 213
  • [9] Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study
    Karthika, M.
    Senthilkumar, L.
    Kanakaraju, R.
    STRUCTURAL CHEMISTRY, 2014, 25 (01) : 197 - 213
  • [10] Electrostatic interaction of π-acidic amides with hydrogen-bond acceptors
    Li, Y
    Synder, LB
    Langley, DR
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2003, 13 (19) : 3261 - 3266
12345