Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems | Zendy

Rubén D. Parra | Zendy; Bing Gong | Zendy; Xiao Cheng Zeng | Zendy

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Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Author(s) -

Rubén D. Parra,

Bing Gong,

Xiao Cheng Zeng

Publication year - 2001

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1400142

Subject(s) - intramolecular force , cooperativity , hydrogen bond , energetics , chemistry , ab initio , halogen bond , ab initio quantum chemistry methods , crystallography , computational chemistry , chemical physics , molecule , stereochemistry , thermodynamics , physics , organic chemistry , biochemistry

High level ab initio calculations have been carried out on a number of intramolecular two- and three-center H-bonding structures containing the amide motif, NHC=O. These structures serve as model systems for probing the stability of intramolecular three-center H bonds of the type A1HA2. Particular attention is given to cooperative effects in the three-center H-bonding structures. A systematic assessment of cooperativity for intramolecular H-bonding systems is presented.

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