Examining the spectroscopic features and quantum chemical computations of a Quinoline derivative: Experimental and theoretical insights into the photophysical characteristics

被引：0

作者：

Sharma, Kalpana ^{[1
]}

Melavanki, Raveendra ^{[1
]}

Muttannavar, V. T. ^{[2
]}

Thipperudrappa, J. ^{[3
]}

Patil, N. R. ^{[4
]}

Kusanur, Raviraj ^{[5
]}

机构：

[1] MS Ramaiah Inst Technol, Dept Phys, Bangaluru 560054, India

[2] JSS Sci RSH PU Coll, Dept Phys, Vidyagiri Dharwad 580003, India

[3] Vijayanagar Sri Krishna Devaraya Univ, VSKU, Post Grad Studies Phys, Bellary 583104, India

[4] BVB Coll Engn & Technol, Dept Phys, Hubli 580031, India

[5] RV Coll Engn, Dept Chem, Bangalore 560059, Karnataka, India

来源：

INDIAN JOURNAL OF PURE & APPLIED PHYSICS | 2020年 / 58卷 / 07期

关键词：

Solvatochromic studies; Ground and excited state dipole moments; FMO; MEP; NBO; Fukui functions; Ultraviolet-visible spectral analysis; STATE DIPOLE-MOMENTS; DENSITY-FUNCTIONAL THEORY; EXCITED-STATE; BORONIC ACID; FT-IR; ELECTRONIC-STRUCTURE; MOLECULAR-STRUCTURE; DFT CALCULATION; NLO; NBO;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The solvatochromic studies in a Quinoline derivative molecule namely Quinolin-8-ol (QO) have been carried out at ambient temperature using absorption and fluorescence spectroscopy. The QO molecule shows the bathochromic shift with increase in solvent polarity demonstrating pi -> pi* transition. The solvatochromic data coupled with quantum mechanical calculations has been used to estimate change in dipole moment of the molecule after excitation. It has been found that excited state dipole moment is greater than the corresponding ground state dipole moment. Further, it is observed that excited and ground state dipole moments are parallel. The chemical reactivity and kinetic stability of QO molecule are investigated using Frontier molecular orbital (FMO) analysis. Natural bond orbital (NBO) analysis shows proton transfer within the selected donor-acceptor depicting large energy of stabilization for QO molecule. The calculated Fukui functions infer the local softness and local eletrophilicity index of QO molecule. The theoretically simulated UV-Vis absorption spectrum of QO molecule matches well with the experimental spectrum.

引用

页码：503 / 515

页数：13