Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol

Babu, N. Ramesh; Saleem, H.; Subashchandrabose, S.; Padusha, M. Syed Ali; Bharanidharan, S.

doi:10.1016/j.saa.2015.06.112

Cited by 9 publications

(2 citation statements)

References 65 publications

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“…Methyl C–H stretching mode appears at lower frequencies than those aromatic ring at 3000-2900 cm −1 . The anti-symmetric and symmetric deformations of the methyl group attributed in the region 1465-1440 cm −1 and 1040-990 cm −1 respectively [31, 32]. In the present investigation, the asymmetric stretching mode appear at 3040cm −1 and 2983 cm −1 in the FT-IR and FT-Raman spectrum, respectively, and symmetric stretching mode appear at 2961 cm −1 in the FT- Raman spectrum.…”

Section: Resultssupporting

confidence: 56%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational analysis has been performed at the density functional theory (DFT) method with various basis sets in the ground state. The results of vibrational wave numbers are in good agreement with the experimental spectra (Infrared and Raman). Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. Global chemical descriptors provide the local and global softness and local reactivity parameters used to identify the nucleophilic and electrophilic behavior of a specific site within the compound. The dimer structure is performed to evaluate the intermolecular hydrogen bond (O–H–O). The title molecule is capable of receiving second harmonic generation (SHG) is due to high value of hyperpolarizability indicates the NLO activity of the molecule. Apart from NLO entities, aromaticity and the molecular electrostatic potential surface (MEP) explain the hydrogen bonding and provide the reactive behavior of the molecule. The Mulliken population analysis leads to redistribution of electron density in the ring.

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Section: Resultssupporting

confidence: 56%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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“…This analysis has been conducted at the B3LYP/aug‐cc‐pVDZ level of the basis set, which deals with the intramolecular charge transfer within the molecule. In any molecule, the π character of the bond plays an important role when compared with the σ bond character so that this molecule delivers maximum delocalization energy during the transition between the π bond and the π * bond, while the donor Electron Density (ED) bond decreases when the acceptor ED bond increases . The values 47.01, 35.06, 34.84, and 34.11 kcal/mol, corresponding to the largest values of E (2)a for the L‐aspartic acid molecule (Table ), represent strong hyperconjugations between the ortbital containing the lone pair of electrons of O 9 , O 8 , O 5 , and O 4 and the neighboring antibonding orbitals O 8 C 7 , O 9 C 7 , O 5 C 3 , and O 4 C 3 of the carboxylic acid group, respectively.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Investigations on Vibrational Spectra, Molecular Structure, and Properties of the L-Serine, L-Cysteine, and L-Aspartic Acid Molecules

Lazreg

Taleb-Mokhtari

Yousfi

et al. 2017

Journal of the Chinese Chemical Society

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In this paper, we present a thorough investigation of the conformational space to characterize all possible gas‐phase structures of the neutral L‐serine, L‐cysteine, and L‐aspartic acid molecules. A total of 120 trial structures were generated for L‐aspartic acid and 96 trial structures for L‐serine and L‐cysteine by combining all internal single‐bond rotamers. Various combinations of the Hartree–Fock and density functional theory/B3LYP methods with different bases were used to optimize all possible trial structures. The theoretical studies on the structure, harmonic vibrational spectra, and molecular properties of these amino acids are presented. The assignments of the calculated wave numbers resulting from potential energy distributions were performed using the VEDA 4 program to allow a good interpretation of the theoretical vibrational spectra of the title compounds. The fundamental harmonic frequencies were found to be in good agreement with data in the literature. A natural bond orbital analysis was performed to investigate the charge delocalization throughout the molecules for the three test compounds. Moreover, an extensive discussion of the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap as well as other related molecular properties are reported.

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Synthesis, growth, structural, thermal and optical properties of diguanidinum hydrogen phosphate monohydrate (G2HP) crystal for NLO applications

Nancy¹,

Linet²

2019

J Mater Sci: Mater Electron

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Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol

Cited by 9 publications

References 65 publications

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Density Functional Theory Investigations on Vibrational Spectra, Molecular Structure, and Properties of the L-Serine, L-Cysteine, and L-Aspartic Acid Molecules

Synthesis, growth, structural, thermal and optical properties of diguanidinum hydrogen phosphate monohydrate (G2HP) crystal for NLO applications

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