Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory

Solaichamy, R.; Karpagam, J.

doi:10.18052/www.scipress.com/ilcpa.72.9

Cited by 8 publications

(1 citation statement)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Generally the aromatic C-H stretching modes are found in the region 3100-3000cm -1 . For the title compound the C-H stretching vibration found in the range 3128 -3011 cm -1 [15,16] Also in five member ring the C-H asymmetry stretching vibration occurred in the region 2948 cm -1 . The calculated values are good agreement with standard value.…”

Section: C-h Vibrations Inbenzene and Five Member Ringmentioning

confidence: 99%

Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

2019

Biointerface Res Appl Chem

View full text Add to dashboard Cite

Thiazolidine having important medicinal properties have been under investigation for a long time. In a recent study, A. Galushchinskiy et. al. synthesized and studied the crystal structure of thiazolidine derivative (Z)-N-(4-Methoxyphenyl)-2-(4-oxothiazolidin-2- ylidene)acetamide (MPOA). Keeping biological activity of thiazolidine in mind, quantum chemical calculations of energies, geometrical structure and vibrational wave numbers were carried out by DFT methods with 6-311++G(d,p) basis sets. A study on the electronic, dipole moment and frontier molecular orbital energies were also performed. HOMO and LUMO energy gap confirm the occurring of charge transformation in the molecule. The Frontier Molecular Orbital’s (FMO), Molecular Electrostatic Potential were studied. The theoretical IR for the title compound has been also calculated. Molecular electrostatic potential surfaces and various reactivity parameters have also been studied to explain the reactive nature of compound.

show abstract

Section: C-h Vibrations Inbenzene and Five Member Ringmentioning

confidence: 99%

Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

2019

Biointerface Res Appl Chem

View full text Add to dashboard Cite

show abstract

Theoretical and Experimental Investigation on 1,2,3‐Benzotriazole 4‐Hydroxybenzoic Acid (BTHBA) Single Crystals for Third‐Order Nonlinear Optical (NLO) Applications

Manikandan¹,

Pandian²,

Ramasamy³

2022

Cryst. Res. Technol.

View full text Add to dashboard Cite

1,2,3‐Benzotriazole 4‐hydroxybenzoic acid (BTHBA) is synthesized and single crystals of dimension 20 mm × 9 mm × 5 mm are grown from methanol solvent by conventional solution growth method. Single crystal X‐ray diffraction data show that BTHBA belongs to the orthorhombic crystallographic system with non‐centrosymmetric space group Pna21. The grown organic nonlinear optical (NLO) crystal is subjected to various characterizations like powder X‐ray diffraction, UV–vis–NIR, photoconductivity, thermogravimetric differential thermal analysis (TG‐DTA), and chemical etching analysis. Optimization of the molecular structure, highest occupied molecular orbital–lowest unoccupied molecular orbital energy, natural bond orbital analysis, molecular geometry, and molecular electrostatic potential are investigated using Gaussian 09w software. The laser damage threshold value of BTHBA crystal is estimated to be 13.4 GW cm−2 using a Nd:YAG laser. The third‐order NLO susceptibility of BTHBA crystal reveals relatively high values of about 8.95 × 10−9 esu when compared with that of standard potassium dihydrogen phosphate (KDP) (8.3 × 10−14 esu). Hence it can be effectively employed for various optoelectronic and photonic applications.

show abstract

DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent

Aayisha

Devi

Janani

et al. 2019

Journal of Molecular Structure

View full text Add to dashboard Cite

Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory

Cited by 8 publications

References 21 publications

Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

Molecular structure, electronic properties, vibrational analysis and reactivity parameters Of (Z)-N-(4-methoxyphenyl)-2-(4-oxothiazolidin-2-ylidene)acetamide: a theoretical study

Theoretical and Experimental Investigation on 1,2,3‐Benzotriazole 4‐Hydroxybenzoic Acid (BTHBA) Single Crystals for Third‐Order Nonlinear Optical (NLO) Applications

DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent

Contact Info

Product

Resources

About