Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology

Journal of Molecular Modeling

Volumn 16, Issue 5, 2010, Pages 965-974

  Varadwaj, Pradeep Risikrishna ^a  

^a OKAYAMA UNIVERSITY   (Japan)

Author keywords

Abinitio and DFT calculations; Electronic structures; Energy decomposition analysis; Linear hydrogen bonding; NBO analysis; PN HX complexes; Topological properties; Vibrational properties

Indexed keywords

HF; MONOMER; PN; UNCLASSIFIED DRUG; HYDROBROMIC ACID; HYDROCHLORIC ACID; HYDROFLUORIC ACID;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; DENSITY FUNCTIONAL THEORY; DIPOLE; ENERGY TRANSFER; GEOMETRY; HYDROGEN BOND; LINEAR SYSTEM; MOLECULAR ELECTRONICS; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR STABILITY; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTUM THEORY; VIBRATION SENSE; CHEMISTRY; GAS; METABOLISM; RESEARCH; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; GASES; HYDROBROMIC ACID; HYDROCHLORIC ACID; HYDROFLUORIC ACID; HYDROGEN BONDING; MODELS, MOLECULAR; RESEARCH;

EID: 77953942153     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0603-1     Document Type: Article

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