Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2- (phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

Journal of Molecular Structure

Volumn 1031, Issue , 2013, Pages 110-118

  Leyton, Patricio ^a   Paipa, Carolina ^b   Berrios, Andrés ^b   Zárate, Antonio ^c   Castillo, María Victoria ^d   Brandán, Silvia Antonia ^d  

^a PONTIFICIA UNIVERSIDAD CATÓLICA DE VALPARAÍSO   (Chile)

^b UNIVERSIDAD ANDRÉS BELLO   (Chile)

^c UNIVERSIDAD CATÓLICA DEL NORTE   (Chile)

^d UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

Author keywords

2 5 amino 5 oxo 2 (phenylmethoxycarbonylamino) pentanoyl amino acetic acid; DFT calculations; Force constants; Force field; Molecular structure; Vibrational spectra

Indexed keywords

B3LYP/6-31G; BADER'S ATOMS; BASIS SETS; DENSITY FUNCTIONAL THEORY METHODS; DFT CALCULATION; DIPEPTIDE; ELECTRONIC CHARGE DENSITY; ELECTRONIC DELOCALIZATION; FORCE CONSTANTS; FORCE FIELDS; HARMONIC VIBRATIONAL WAVENUMBERS; INFRARED AND RAMAN SPECTROSCOPY; INFRARED SPECTRUM; INTENSE BANDS; ISOLATED MOLECULES; MOLECULES THEORY; NATURAL BOND ORBITAL; NORMAL MODES OF VIBRATION; OPTIMIZED GEOMETRIES; SCALED QUANTUM MECHANICS; SOLID-PHASE; SPECTRAL FEATURE; STRUCTURAL STUDIES; TOPOLOGICAL PROPERTIES; VIBRATIONAL CALCULATIONS; VIBRATIONAL PROPERTIES; WAVE NUMBERS; ZWITTERIONIC FORMS;

ACETIC ACID; CHEMICAL BONDS; MOLECULAR STRUCTURE; MOLECULES; PH; QUANTUM THEORY; RAMAN SPECTROSCOPY; TOPOLOGY; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 84865297003     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.07.042     Document Type: Article

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