Topology of the electrostatic potential in the analysis of molecular reactivities and hydrogen bonds

被引：0
|
作者：
Molins, Elies [1 ]
Mata, Ignasi [1 ]
Espinosa, Enrique [2 ]
Alkorta, Ibon [3 ]
机构：
[1] CSIC, Inst Ciencia Mat Barcelona ICMAB, Crystallog, Barcelona 08193, Spain
[2] Univ Henri Poincare, Nancy, France
[3] CSIC, IQM, Madrid, Spain
来源：
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2008年 / 64卷
关键词：
electrostatic potential; topology; hydrogen bonds;
D O I：
10.1107/S0108767308081816
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
P14.06.05
引用
收藏
页码：C566 / C566
页数：1
相关论文
共 50 条
  • [41] Are hydrogen bonds covalent or electrostatic? A molecular orbital comparison of molecules in electric fields and H-bonding environments
    Dannenberg, JJ
    Haskamp, L
    Masunov, A
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (35): : 7083 - 7086
  • [42] Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
    Haritha, Mambatta
    Suresh, Cherumuttathu H.
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2024, 14 (06)
  • [43] A MOLECULAR ELECTROSTATIC POTENTIAL ANALYSIS OF AMILORIDE ANALOGS WITH PYRAZINE RING MODIFICATIONS
    VENANZI, CA
    PLANT, C
    VENANZI, TJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 203 : 149 - MEDI
  • [44] COMPARATIVE-ANALYSIS OF THE DISTRIBUTION OF THE MOLECULAR ELECTROSTATIC POTENTIAL FOR CHOLESTEROL AND ERGOSTEROL
    BAGINSKI, M
    BRUNI, P
    BOROWSKI, E
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 117 : 285 - 296
  • [45] SHAPES AND SIZES OF MOLECULAR ANIONS VIA TOPOGRAPHICAL ANALYSIS OF ELECTROSTATIC POTENTIAL
    GADRE, SR
    SHRIVASTAVA, IH
    JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (06): : 4384 - 4390
  • [46] Molecular electrostatic potential and field as descriptors of hydrogen bonding and molecular activity. Effects of hybridization displacement charge
    Kumar, A
    Mohan, CG
    Mishra, PC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 361 : 135 - 144
  • [47] Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios
    Jelsch, C.
    Guillot, B.
    Bisseyou, Y. Bibila Mayaya
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2021, 77 : C622 - C622
  • [48] Analysis of Hydrogen Bonds in Crystals
    Grabowski, Slawomir J.
    CRYSTALS, 2016, 6 (05):
  • [49] Molecular thermal smeared electrostatic potential
    Hubschle, Christian
    van Smaalen, Sander
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2018, 74 : E306 - E306
  • [50] POINT CHARGES AND THE MOLECULAR ELECTROSTATIC POTENTIAL
    HALL, GG
    INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1986, 5 (2-3) : 115 - 120
12345