Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

Pekparlak, A.; Avcı, Davut; Cömert, Hüseyin; Atalay, Yusuf

doi:10.1016/j.saa.2010.06.037

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

2010

DOI: 10.1016/j.saa.2010.06.037

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Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

A. Pekparlak¹,

Davut Avcı²,

Hüseyin Cömert³

et al.

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Cited by 7 publications

References 10 publications

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

Çırak

Koç

2012

J Mol Model

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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.

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

Çırak

Koç

2012

J Mol Model

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A new cationic silver(I)/melamine coordination polymer, [Ag2(melamine)]2+: Synthesis, characterization and potential use for aqueous contaminant anion exchange

Baraka

Hatem

El-Geundi

et al. 2019

Journal of Solid State Chemistry

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FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular–ionic crystal

Tanak

Marchewka

2013

Journal of Molecular Structure

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Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

Cited by 7 publications

References 10 publications

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

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

A new cationic silver(I)/melamine coordination polymer, [Ag2(melamine)]2+: Synthesis, characterization and potential use for aqueous contaminant anion exchange

FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular–ionic crystal

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