[HTML][HTML] Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO …

B Shivaleela, GG Shivraj, SM Hanagodimath - Results in Chemistry, 2023 - Elsevier
Solvatochromic shift method has been used to estimate ground state (μ g) and excited state
(μ e) dipole moments of benzofuran derivative (5NFMOT) at room temperature in different …

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl) …

SB Radder, R Melavanki, U Radder… - Journal of Molecular …, 2022 - Elsevier
The present article encloses synthesis and characterizations of 3-(2‑hydroxy-3‑methoxy-
phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT …

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy …

SB Radder, R Melavanki, SM Hiremath, R Kusanur… - Heliyon, 2021 - cell.com
The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for
the synthesized molecule by both experimental and theoretical approach. The theoretical …

Synthesis, structural characterizations, and quantum chemical investigations on 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone

PG Patil, R Melavanki, SB Radder, R Kusanur… - ACS …, 2021 - ACS Publications
In the present study, 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone (MPNP) is
synthesized and characterized by several experimental techniques such as Fourier …

Structural, vibrational, fluorescence spectral features, Hirshfeld surface analysis, docking and drug likeness studies on 4-(2-bromo-4-methyl-phenoxymethyl)-6-methyl …

SM Hiremath, MM Basanagouda… - … of Photochemistry and …, 2022 - Elsevier
This work is an endeavour to determine the structural, vibrational (IR), absorption,
fluorescence spectral and chemical reactivity studies on 4-(2-bromo-4-methyl …

Synthesis, spectroscopic (FT-IR, FT-Raman), solvent effects (absorption, fluorescence), electronic and biological evaluation of 7-methyl-4-(4-methyl-2-nitro …

AM Rakkasagi, SM Hiremath, SS Khemalapure… - … of Photochemistry and …, 2023 - Elsevier
In this work, the 7-methyl-4-(4-methyl-2-nitro-phenoxymethyl)-2H-chromen-2-one
(7MMNPC) is synthesized by the reaction of 7-methyl-4-bromomethylcoumarin with 4-methyl …

[HTML][HTML] Molecular structure, frontier molecular orbitals, MESP and UV–visible spectroscopy studies of Ethyl 4-(3, 4-dimethoxyphenyl)-6-methyl-2-oxo-1, 2, 3, 4 …

VA Adole, BS Jagdale, TB Pawar… - Material Science …, 2020 - materialsciencejournal.org
In the current investigation, we wish to report a combined study on the theoretical and
experimental investigation of structural, molecular, and spectral properties of ethyl 4-(3, 4 …

[HTML][HTML] Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] …

SS Khemalapure, SM Hiremath… - Chemical Physics …, 2023 - Elsevier
This study examine the experimental and computational properties of 3-(5‑chloro-
benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] triazole (CBT) based on the …

Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: a Spectroscopic and DFT approach

SM Hiremath - Journal of Molecular Structure, 2021 - Elsevier
Extensive quantum chemical calculation have been carried out to examine the Fourier
Transform Infrared (FT-IR), Fourier Transform Raman (FT-Raman) and Nuclear magnetic …

Investigation of second-order NLO properties of novel 1, 3, 4-oxadiazole derivatives: a DFT study

B Waddar, S Gandi, SR Parne, VR Chari… - Journal of Molecular …, 2024 - Springer
Context In this study, we have developed four new chromophores (TM1–TM4) and
performed quantum chemical calculations to explore their nonlinear optical properties. Our …