Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole

Prasad, M.V.S.; Chaitanya, Kadali; Sri, N. Udaya; Veeraiah, V.

doi:10.1016/j.saa.2012.09.010

Cited by 13 publications

(2 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All the C-C bond lengths in the aniline ring and benzyl ring except C2-C3, C2-C7 are in agreement with literature values [18]. The bond length C8-C9 (1.513 A 0 ),which forms a bridge between the two ring systems, is found to be longer than that of the standard C-C bond length of about 1.47 A 0 [19]. In the title compound, the shortening of the C-N bond lengths C2-N1 (1.392 A 0 ) and C8-N1 (1.459 A 0 ) from the normal single bond length (1.48 A 0 ) reveals the effect of resonance [20] on that part of the molecule.…”

Section: Molecular Geometrysupporting

confidence: 89%

Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

Chithambarathanu

Vanaja²,

DaisyMagdaline³

2015

JAP

View full text Add to dashboard Cite

The FT-IR and FT-Raman spectra of N-benzylaniline[NBZA]Â have been analysed in the region 4000-450cm-1 and 4000-50cm-1respectively. The geometrical structure, harmonic vibrationalÂ frequency, infrared intensity, Raman activities and bonding features of the title compound were carried out by DFT method with B3LYP/6-311++G(d, p) basis set. The complete vibrational frequency assignments were made by normal co-ordinate analysis following the scaled quantum mechanical force field methodology (SQM). The charge transfer and hyperconjugative interactions have been analysed using natural bond orbital (NBO) and HOMO-LUMO analysis. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). The thermodynamic properties of the title compound at the different temperatures have been calculated. The mulliken charges, the values of electric dipole moment (Âµ) of the molecule were computed using DFT calculations and the results are interpreted. The UV absorption spectrum of the title compound has been described at the experimental level.

show abstract

Section: Molecular Geometrysupporting

confidence: 89%

Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

Chithambarathanu

Vanaja²,

DaisyMagdaline³

2015

JAP

View full text Add to dashboard Cite

show abstract

“…The frontier molecular orbital plays an important role for the electric and optical properties, as well as for chemical reactions [16]. The LUMO of π nature i.e: benzene ring is delocalized over the whole C-C bond by contrasting the HOMO which is sited above methyl groups; as a result the HOMO→LUMO transition implies that the transfer of electron density to C-C bond of the benzene ring from methyl groups [17,18]. Fig.…”

Section: Fmo Analysismentioning

confidence: 99%

Molecular Interaction Studies between Methylamine and 2-Nitrobenzoic Acid by Quantum Chemical Calculation (FT-IR, FMO, GCRD, MEP, NLO) and Dielectric Relaxation Analysis

Aravinthraj¹,

Khan²,

Udayaseelan³

et al. 2019

IJSRPAS

View full text Add to dashboard Cite

The FTIR spectrum of methylamine with 2-nitrobenzoic acid (ma2nba) in liquid phase is recorded and the comprehensive vibrational assignments and PED is attained by the vibrational energy distribution analysis. Ma2cba was theoretically optimized and FMO, nonlinear optical, molecular surfaces and comparison between Mulliken and natural charges were also performed by DFT method with B3LYP/6-311++G(d,p) basis set. The charge transfers in the molecule confirmed by the HOMO and lowest LUMO. Dielectric relaxation parameters like dielectric constant, dielectric loss, average and overall relaxation time, molar free energy of activation for viscous flow and the molar free energy of dielectric relaxation of ma2nba have been calculated over five different molar ratios (1:3, 1:2, 1:1, 2:1, 3:1) at room temperature by Higasi's method. These parameters are inferred in terms of molecular association and dipolar orientation. Moreover, the relaxation time found maximum at 1:1 molar ratio.

show abstract

Exploring the potential of l-glutamic acid hydrochloride: growth, characterization, and applications in organic nonlinear optical single crystals for optoelectronic and photonic devices

Parthasarathy,

Mani Naidu,

Chinna Babu

et al. 2023

J Mater Sci: Mater Electron

View full text Add to dashboard Cite

Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole

Cited by 13 publications

References 54 publications

Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

Molecular Spectroscopic Characterization and Electronic Structure Analysis of N- benzylaniline- A DFT Approach

Molecular Interaction Studies between Methylamine and 2-Nitrobenzoic Acid by Quantum Chemical Calculation (FT-IR, FMO, GCRD, MEP, NLO) and Dielectric Relaxation Analysis

Exploring the potential of l-glutamic acid hydrochloride: growth, characterization, and applications in organic nonlinear optical single crystals for optoelectronic and photonic devices

Contact Info

Product

Resources

About