Infrared absorption spectra and structures of zwitterions of glycyl-l-alanine and its N-deuterated isotopomer in a KBr matrix

First principles determination of structural, electronic and lattice dynamical properties of a model dipeptide molecular crystal

“…This dipeptide has recently been the subject of computational and experimental work: the gas-phase structure and vibrational properties have been determined [42], whilst some attempt has been made to extend this work to incorporate the condensed phase through a dielectric continuum treatment of solvent effects [42,43]. The hydration structure of the peptide in water has been studied using both classical and ab initio molecular dynamics methods [44,45].…”

Solid‐state IR–LD spectroscopic and theoretical analysis of glycine‐containing peptides and their hydrochlorides

“…The IRspectroscopic bands assignments included in Table II are based those already determined from other glycinecontaining peptides and simple amino acids. 8,[23][24][25][26][27] The strong overlapping effects require an IR-LD spectroscopic assignment, moreover this approach allows additional stereostructural information in solid state (see Experimental) to be obtained.…”

Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes

“…Density-functional theory (DFT) is a powerful method for predicting the geometry of vanadium compounds including large molecules [31][32][33][34][35][36][37]. The application of theoretical force constants to attain Cartesian representation is useful for the assumption of molecular symmetry.…”