title: Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations.
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.
authors.affiliation: Department of Physics, Shri Siddheshwar College, Majalgaon, 431131, India.
authors.forename: Vinayak
authors.initials: V
authors.lastname: Deshmukh
authors.forename: Shyi-Long
authors.initials: SL
authors.lastname: Lee
authors.forename: Ajay
authors.initials: A
authors.lastname: Chaudhari
mesh_terms: D003198:Computer Simulation; D005557:Formaldehyde / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D005557:Formaldehyde