☆ 4.7 Article

Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies on adenine derivative

JOURNAL OF MOLECULAR LIQUIDS (2023)

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Article Chemistry, Physical

Growth and characterization of DL-Mandelic acid (C6H5CH(OH)CO2H) single crystal for third-order nonlinear optical applications

P. Jayaprakash et al.

JOURNAL OF MOLECULAR STRUCTURE (2017)

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Article Chemistry, Physical

Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

Zeynep Demircioglu et al.

JOURNAL OF MOLECULAR STRUCTURE (2015)

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Article Spectroscopy

Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N′-hydroxy-pyrimidine-2-carboximidamide by DFT approach

N. Jeeva Jasmine et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

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Article Spectroscopy

Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods

J. Sherin Percy Prema Leela et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

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Article Spectroscopy

The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile

Zeynep Demircioglu et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

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Article Chemistry, Multidisciplinary

Synthesis and spectrophotometric studies of charge transfer complexes of benzamide with picric acid in different polar solvents

Neeti Singh et al.

RESEARCH ON CHEMICAL INTERMEDIATES (2015)

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Article Spectroscopy

Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods

S. Muthu et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)

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Article Chemistry, Physical

Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO-LUMO analysis

V. Arjunan et al.

JOURNAL OF MOLECULAR STRUCTURE (2013)

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Article Spectroscopy

Density functional theory, restricted Hartree - Fock simulations and FTIR, FT-Raman and UV-Vis spectroscopic studies on lamotrigine

T. Ramya et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)

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Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

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Article Spectroscopy

The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid

Usha Rani et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)

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Article Spectroscopy

Synthesis, X-ray structural, characterization, NBO and HOMO-LUMO analysis using DFT study of 4-methyl-N-(naphthalene-1-yl)benzene sulfonamide

K. Sarojini et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)

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Article Chemistry, Multidisciplinary

Semiquantitative determination of some nitrogen compounds by the formation of charge-transfer complexes of diphenylamine with p-dimethylaminobenzaldehyde by capillary solid-state spot-tests

Ishaat M. Khan et al.

CHINESE CHEMICAL LETTERS (2010)

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