Structure and vibrational assignment of 3-nitro-2,4-pentanedione: A density functional theoretical study

Journal of Molecular Structure

Volumn 892, Issue 1-3, 2008, Pages 32-38

  Tayyari, Sayyed Faramarz ^a   Moosavi Tekyeh, Zainab ^a   Soltanpour, Mahsa ^a   Berenji, Ali Reza ^a   Sammelson, Robert Erik ^b  

^a FERDOWSI UNIVERSITY OF MASHHAD   (Iran)

^b BALL STATE UNIVERSITY   (United States)

Author keywords

Diketone; 3 Nitro 2,4 pentanedione; Intramolecular hydrogen bond; NBO; Vibrational spectra

Indexed keywords

ACETONE; BINDING SITES; BOND STRENGTH (MATERIALS); CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLECULAR SPECTROSCOPY; NONMETALS; QUANTUM CHEMISTRY; STRENGTH OF MATERIALS;

3-NITRO-2,4-PENTANEDIONE; A DENSITIES; ACETYL ACETONES; ANHARMONIC VIBRATIONAL FREQUENCIES; ASYMMETRIC STRUCTURES; B3LYP FUNCTIONAL; BASIS SETS; DELOCALIZATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; GEOMETRICAL PARAMETERS; HYDROGEN BOND STRENGTHS; INTRAMOLECULAR HYDROGEN BOND; IR INTENSITIES; NATURAL BOND ORBITAL ANALYSIS; NBO; PENTANEDIONE; STERIC EFFECTS; THEORETICAL CALCULATIONS; VIBRATIONAL ASSIGNMENTS;

HYDROGEN BONDS;

EID: 55849100057     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.04.058     Document Type: Article

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