Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of l-ascorbic acid and its anion and cation

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 84, Issue 1, 2011, Pages 6-21

  Yadav, R A ^a   Rani, P ^a   Kumar, M ^a   Singh, R ^a   Singh, Priyanka ^b   Singh, N P ^b  

^a BANARAS HINDU UNIVERSITY   (India)

^b UDAI PRATAP AUTONOMOUS COLLEGE   (India)

Author keywords

Ab initio and DFT studies; APT charges; Ascorbic acid (l AA); HOMO; Hyperpolarizability; LUMO; Optimized molecular geometries; Singly charged radical anion and cation of l ascorbic acid; Vibrational characteristics

Indexed keywords

AB INITIO AND DFT; APT CHARGES; ASCORBIC ACIDS; HOMO; HYPER-POLARIZABILITY; LUMO; MOLECULAR GEOMETRIES; RADICAL ANIONS; VIBRATIONAL CHARACTERISTICS;

HYDROGEN BONDS; KETONES; MOLECULAR STRUCTURE; NEGATIVE IONS; POSITIVE IONS; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY;

ORGANIC ACIDS;

ANION; ASCORBIC ACID; CATION;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRICITY; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

ANIONS; ASCORBIC ACID; CATIONS; ELECTRICITY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 80054949312     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.07.043     Document Type: Article

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