A theoretical study on structural, spectroscopic, electronic and electric properties of 4-chloro 4-nitrostilbene

Tamer, Ömer; Avcı, Davut; Arioğlu, Çağla; Başoğlu, Adi̇l; Atalay, Yusuf

doi:10.1007/s12648-014-0510-x

Cited by 1 publication

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“…Theoretical chemistry provides convenience to those dealing with chemistry. With these programs, molecules can be observed from different angles by rotating them on the computer screen, their isomers and geometric structures can be understood, their energies can be calculated, UV, IR, NMR spectra can be drawn, and even MO diagrams can be accessed [15][16][17][18][19]. In addition to experimental methods, computational chemistry methods are also used in the determination of corrosion inhibitors.…”

Section: Introductionmentioning

confidence: 99%

The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acide

Uğurlu

2023

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In the present study, Conformational analysis of 3-cyanophenylboronic acid (3-CyBA) molecule have been carried by calculating potential energy surface (PES) as a function of two dihedral angles, C1-B-O1-H and C1-B-O2-H, using DFT/B3LYP/6-31G (d) level of theory. As a result of PES, molecular conformers corresponding to low energy of title molecule, anti-syn, syn-anti, syn-syn, anti-anti, respectively, have been determined according to the orientations of the hydroxyl groups attached to the boron atom. The geometries of anti-syn, syn-anti, syn-syn, anti-anti, conformers of studied molecule were fully optimized at the Hartree-Fock (HF) and DFT/B3LYP levels of the theory with 6-311++G(d,p) basis set, and compared with its crystal structure in the literature. The vibrational frequencies, infrared (FT-IR) intensities Raman (FT-Raman) scattering activities of all the conformers of the title molecule were calculated both methods, and vibrational assignments were performed by means of potential energy distribution (PED). Also, frontier molecular orbitals, the linear and nonlinear optics parameters, such as the polarizability (α) ground state dipole moment (µ) and the first-order hyperpolarizability (β) of 3-CyBA molecule, were calculated the same methods. The anti-syn conformer is found to be more stable than the syn-anti, syn-syn and anti-anti-conformers by 0.227, 1.078 and 4.577 kcal/mol in HF/6-311++G(d,p) and 0.248, 1.465 and 3.855 kcal/mol in DFT/B3LYP/6-311++G(d,p) level of theory, respectively. UV-visible absorption spectra such as excitation energies, absorption wavelengths (λ) and oscillator power (f) and stimulation contributions of all examined conformers were examined using TD-DFT/B3LYP and TD-HF methods, and transitions were determined.

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Section: Introductionmentioning

confidence: 99%

The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acide

Uğurlu

2023

Preprint

View full text Add to dashboard Cite

show abstract

A theoretical study on structural, spectroscopic, electronic and electric properties of 4-chloro 4-nitrostilbene

Cited by 1 publication

References 46 publications

The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acide

The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acide

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