An experimental and theoretical study of l-tryptophan in an aqueous solution, combining two-layered ONIOM and SCRF calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 88, Issue , 2012, Pages 162-170

  Leyton, Patricio ^a   Brunet, Juan ^a   Silva, Viviana ^a   Paipa, Carolina ^b   Castillo, María Victoria ^c   Brandán, Silvia Antonia ^c  

^a PONTIFICIA UNIVERSIDAD CATÓLICA DE VALPARAÍSO   (Chile)

^b UNIVERSIDAD ANDRÉS BELLO   (Chile)

^c UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

Author keywords

DFT calculations; Force field; l Tryptophan; Molecular structure; Vibrational spectra

Indexed keywords

AQUEOUS MEDIA; BULK CONTRIBUTIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; EXPERIMENTAL VALUES; FORCE CONSTANTS; FORCE FIELDS; GASPHASE; INFRARED AND RAMAN SPECTROSCOPY; IR AND RAMAN SPECTRA; L-TRYPTOPHAN; NORMAL MODES OF VIBRATION; OPTIMIZED GEOMETRIES; RELATIVE STABILITIES; SCALED QUANTUM MECHANICAL FORCE FIELDS; SELF-CONSISTENT REACTION FIELDS; SOLVENT EFFECTS; THEORETICAL STRUCTURE; THEORETICAL STUDY; VIBRATIONAL PROPERTIES; WAVE NUMBERS;

AMINO ACIDS; MOLECULAR STRUCTURE; QUANTUM THEORY; RAMAN SPECTROSCOPY; SOLUTIONS; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

TRYPTOPHAN; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; DIMERIZATION; GAS; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; SOLUTION AND SOLUBILITY; THERMODYNAMICS; VIBRATION; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DIMERIZATION; GASES; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SOLUTIONS; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; TRYPTOPHAN; VIBRATION; WATER;

EID: 84856222547     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.12.023     Document Type: Article

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