The influence of the OHO angle on the proton valency in inter- and intra-molecular hydrogen bonds

被引：6
|
作者：
Majerz, Irena [1 ]
Olovsson, Ivar [2 ]
机构：
[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
[2] Angstrom Lab, Dept Chem Mat, SE-75121 Uppsala, Sweden
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 968卷 / 1-3期
关键词：
Hydrogen bond; Potential-energy surface; Bond-order reaction path; POTENTIAL-ENERGY SURFACES; TRANSFER PATH; CRYSTAL; CONSERVATION; ORDER;
D O I：
10.1016/j.molstruc.2010.01.018
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：
The influence of the OHO angle in the hydrogen bond on the potential-energy surface has been studied. The OHO angle has been artificially changed from 140 degrees to 180 degrees to study the influence of the angle on the location of the energy minimum relative to QMRC, the minimum energy reaction path, and BORC, the bond-order reaction path. In the intermolecular hydrogen bond QMRC and BORC are identical, independent on the OHO angle. The intramolecular hydrogen bond is very sensitive to a change in the OHO angle. The agreement between the theoretical results is confirmed by available experimental neutron data. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：48 / 51
页数：4
相关论文
共 50 条
  • [11] Inter- and intra-molecular energy transfers of encapsulated dyes in dendrimers
    Otomo, A
    Zhou, M
    Furumi, S
    Yokoyama, S
    Mashiko, S
    LINEAR AND NONLINEAR OPTICS OF ORGANIC MATERIALS II, 2002, 4798 : 37 - 43
  • [12] Aqueous dimethyl sulfoxide solutions:: Inter- and intra-molecular dynamics
    Wiewiór, PP
    Shirota, H
    Castner, EW
    JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (11): : 4643 - 4654
  • [13] The interplay between inter- and intra-molecular dynamics in a series of alkylcitrates
    Kipnusu, Wycliffe Kiprop
    Kossack, Wilhelm
    Iacob, Ciprian
    Zeigermann, Philipp
    Jasiurkowska, Malgorzata
    Sangoro, Joshua Rume
    Valiullin, Rustem
    Kremer, Friedrich
    SOFT MATTER, 2013, 9 (18) : 4681 - 4686
  • [14] Directionality of Inter- and Intramolecular OHO Hydrogen Bonds: DFT Study Followed by AIM and NBO Analysis
    Majerz, Irena
    JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (30): : 7992 - 8000
  • [15] INTER-MOLECULAR AND INTRA-MOLECULAR HYDROGEN BONDING IN ANILINES
    FARMER, VC
    THOMSON, RH
    SPECTROCHIMICA ACTA, 1960, 16 (05): : 559 - 562
  • [16] Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution
    Vchirawongkwin, Viwat
    Kritayakornupong, Chinapong
    Ruangpornvisuti, Vithaya
    Rode, Bernd M.
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 913 (1-3): : 236 - 239
  • [17] Inter- and intra-molecular interactions in anionic polymerization of polar vinyl monomers
    Novakov, Ch. P.
    Tsvetanov, Ch. B.
    BULGARIAN CHEMICAL COMMUNICATIONS, 2014, 46 : 261 - 275
  • [18] On the role of inter- and intra-molecular potentials in the simulation of vitrification with the bond fluctuation model
    Molina-Mateo, J
    Meseguer-Dueñas, JM
    Gómez-Ribelles, JL
    POLYMER, 2005, 46 (18) : 7463 - 7472
  • [19] Generation and inter- and intra-molecular trapping of isoindenones (inden-2-ones)
    Jones, DW
    Ryder, TCLM
    CHEMICAL COMMUNICATIONS, 1997, (13) : 1169 - 1170
  • [20] Role of heteroaromatic cycles in the inter- and intra-molecular dynamics of excited aryl ketones
    Favaro, Gianna
    Ortica, Fausto
    Romani, Aldo
    JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 2013, 16 : 22 - 45
12345