NDLI: Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent

Content Provider	Springer Nature Link
Author	Çırak, Çağrı Koç, Nurettin
Copyright Year	2012
Abstract	In the present work, the experimental and the theoretical vibrational spectra of trifluorothymine were investigated. The FT-IR (400–4000 cm−1) and μ-Raman spectra (100–4000 cm−1) of trifluorothymine in the solid phase were recorded. The geometric parameters (bond lengths and bond angles) and vibrational frequencies of the title molecule in the ground state were calculated using ab initio Hartree–Fock (HF) method and density functional theory (B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with results found in the literature. Vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of trifluorothymine was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular N–H⋯O hydrogen bonds. Figure The optimized molecular structure of dimeric trifluorothymine.
Starting Page	4453
Ending Page	4464
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	9
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-05-27
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Trifluorothymine Antitumor agent FT-IR Micro-Raman spectroscopy Hydrogen bonding Hartree–Fock DFT Computer Applications in Chemistry Characterization and Evaluation of Materials Molecular Medicine Computer Application in Life Sciences Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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