Quantum chemical study of the interaction of the short-chain poly(oxyethylene)s CH3(OCH2CH2) mOCH3 (C1emC1; m = 1 and 2) with a water molecule in the gas phase and in solutions

Journal of Physical Chemistry A

Volumn 110, Issue 3, 2006, Pages 1052-1059

  Wahab, Shaheda A ^a   Harada, Takanori ^a   Matsubara, Toshiaki ^a   Aida, Misako ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; ELECTROSTATICS; HYDRATION; HYDROGEN BONDS; HYDROPHILICITY; QUANTUM THEORY; SOLVENTS;

1,2-DIMETHOXYETHANE (DME); CONFORMERS; HYDROPHILIC UNIT; PLESSET PERTURBATION (MP2) METHOD;

POLYETHYLENE GLYCOLS;

EID: 84962345431     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055054f     Document Type: Article

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43. The component of the interaction energy (-8.86 kcal/mol) for the monodentate H-bond was as follows: the electrostatic energy (ES), -12.79 kcal/mol; the exchange repulsion energy (EX), 8.80 kcal/mol; the polarization energy (PL), -1.36 kcal/mol; the charge-transfer energy (CT), -3.02 kcal/mol; the high order coupling energy (MIX), -0.48 kcal/mol.
44. 1 with type I, II, and III H-bonding are as follows; TTTTTT(I), 51.8°; TGTTGT(II), 5.8° and 76.5°; TGTTGT(III), 76.1° and 75.4°; TGTTG'T(III), 11.2° and 11.4°. The numbers in parentheses for the conformers are the type of the H-bonding with a water molecule (see Figure 1).