Quantum chemical calculations of molecular energies in crystals of two polymorphs of m-nitrophenol with respect to ESR experiment

Advanced Materials for Optics and Electronics

Volumn 6, Issue 5, 1996, Pages 307-311

  Wojcik G ^a   Lipinski J ^a   Szostak, M M ^a   Komorowska, M ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Electron affinities; Electronic transitions; Hydrogen bonding; Hyperpolarisabilities; M nitrophenol; Paramagnetic species; Polymorphic forms; Proton transfer; Quantum chemical semiempirical calculations; Spin densities

Indexed keywords

COMPUTATIONAL METHODS; CRYSTAL ATOMIC STRUCTURE; CRYSTALLINE MATERIALS; ELECTRON TRANSITIONS; MOLECULAR STRUCTURE; PARAMAGNETIC RESONANCE; PROTONS; SINGLE CRYSTALS;

M NITROPHENOLS; QUANTUM CHEMICAL SEMIEMPIRICAL CALCULATIONS;

PHENOLS;

EID: 0039296327     PISSN: 10579257     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1099-0712(199609)6:5/6<307::aid-amo293>3.0.co;2-l     Document Type: Article

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