Is there a favorite isomer for hydrogen-bonded methanol in water?

被引:0
|
作者
Fileti, EE
Coutinho, K
Canuto, S
机构
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
[2] Univ Mogi Das Cruzes, CIIB, BR-08701970 Mogi Das Cruzes, SP, Brazil
来源
ADVANCES IN QUANTUM CHEMISTRY, VOL 47: A TRIBUTE VOLUME IN HONOR OF PROFESSOR OSVALDO GOSCINSKI | 2004年 / 47卷
关键词
D O I
暂无
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
Sequential Monte Carlo/quantum-mechanical calculations of the interaction energy of hydrogen-bonded methanol in liquid water give the same result for methanol acting either as the proton donor or the proton acceptor. For the complex-optintized cases, methanol acting as the proton acceptor, CH3HO center dot center dot center dot H2O, is more stable than the proton donor, CH3OH center dot center dot center dot OH2, by similar to 0.5 kcal/mol. In the case of methanol in liquid water, at room temperature, statistically converged results, using counterpoise corrected MP2/aug-cc-pVDZ calculations, lead to the same binding energy in both cases.
引用
收藏
页码:51 / 63
页数:13
相关论文
共 50 条
  • [21] Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study
    A. Mano Priya
    L. Senthilkumar
    P. Kolandaivel
    Structural Chemistry, 2014, 25 : 139 - 157
  • [23] STRUCTURE OF HYDROGEN-BONDED WATER MOLECULE IN CRYSTALS
    CHIDAMBARAM, R
    JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (09): : 2361 - &
  • [24] Dynamics of water molecules hydrogen-bonded to DNA
    Hynes, James T.
    Marquetand, Philipp
    Sterpone, Fabio
    Laage, Damien
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [25] Hydrogen-bonded water: Liquid and solid interface
    Shultz, Mary Jane
    Bisson, Patrick
    Wang, Jing
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [26] Water lubricates hydrogen-bonded molecular machines
    Matthijs R. Panman
    Bert H. Bakker
    David den Uyl
    Euan R. Kay
    David A. Leigh
    Wybren Jan Buma
    Albert M. Brouwer
    Jan A. J. Geenevasen
    Sander Woutersen
    Nature Chemistry, 2013, 5 : 929 - 934
  • [27] Hydrogen-Bonded Multifunctional Supramolecular Copolymers in Water
    Xiang, Yunjie
    Moulin, Emilie
    Buhler, Eric
    Maaloum, Mounir
    Fuks, Gad
    Giuseppone, Nicolas
    LANGMUIR, 2015, 31 (28) : 7738 - 7748
  • [28] Water lubricates hydrogen-bonded molecular machines
    Panman, Matthijs R.
    Bakker, Bert H.
    den Uyl, David
    Kay, Euan R.
    Leigh, David A.
    Buma, Wybren Jan
    Brouwer, Albert M.
    Geenevasen, Jan A. J.
    Woutersen, Sander
    NATURE CHEMISTRY, 2013, 5 (11) : 929 - 934
  • [29] Surface induced hydrogen-bonded macrocluster formation of methanol on silica surfaces
    Mizukami, M
    Nakagawa, Y
    Kurihara, K
    LANGMUIR, 2005, 21 (21) : 9402 - 9405
  • [30] FAR ULTRA-VIOLET ABSORPTION SPECTRA OF HYDROGEN-BONDED METHANOL
    KAYE, W
    POULSON, R
    NATURE, 1962, 193 (4816) : 675 - &