Vibrational dynamics of crystalline L-alanine | Zendy

Heloisa N. Bordallo | Zendy; J. Eckert | Zendy; Mariette Barthès | Zendy

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Vibrational dynamics of crystalline L-alanine

Author(s) -

Heloisa N. Bordallo,

J. Eckert,

Mariette Barthès

Publication year - 1997

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/548667

Subject(s) - isotopomers , alanine , force field (fiction) , molecular dynamics , molecule , molecular vibration , chemistry , vibration , computational chemistry , physics , quantum mechanics , organic chemistry , biochemistry , amino acid

The authors report a new, complete vibrational analysis of L-alanine and L-alanine-d{sub 4} which utilizes IINS intensities in addition to frequency information. The use of both isotopomers resulted in a self-consistent force field for and assignment of the molecular vibrations in L-alanine. Some details of the calculation as well as a comparison of calculated and observed IINS spectra are presented. The study clarifies a number of important issues on the vibrational dynamics of this molecule and presents a self-consistent force field for the molecular vibrations in crystalline L-alanine

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