Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations |
| |
Authors: | Vinayak Deshmukh Shyi-Long Lee Ajay Chaudhari |
| |
Affiliation: | Department of Physics, Shri Siddheshwar College, Majalgaon, 431131, India. |
| |
Abstract: | This work reports hydrogen bonding interaction in linear formaldehyde oligomers using density functional theory method. Many-body analysis technique has been used to study the various interactions in these oligomers and to obtain % contributions from individual many-body energy terms to the binding energies of these oligomers. Co-operativity effects are studied using different indicators viz. hydrogen bond strength, inter- and intramolecular distances, dissociation energy, dipole co-operativity, energy per hydrogen bond, excess energy and non-additive energy. All these indicators show strong positive hydrogen bond co-operativity in linear formaldehyde oligomers. The dipole moment changes from 2.51 D in monomer to 20.92 D in formaldehyde heptamer. |
| |
Keywords: | |
本文献已被 PubMed SpringerLink 等数据库收录! |
|