Published December 2019
| Version v1
Book
Quantum chemical computations and photophysical spectral features studies of coumarin derivative
Creators
- 1. Department of Physics, M.S. Ramaiah Institute of Technology Bengaluru, Bengaluru (India)
Description
An attempt has been made to determine ground state and excited state dipole moments of 3-Hydroxy-3-(2-oxo-2-(2-oxo-2H-chromen-3-yl)-ethyl)-1, 3-dihydro-indol-2-one(3HOCE). The kinetic stability and chemical reactivity of the selected molecule has been studied with the help of quantum chemical properties of the molecule and Frontier molecular orbital analysis using DFT calculations with B3LYP/6-311+G (d, p) basis sets. The data analyzed with FMO, NBO and NLO. The calculated Fukui function infers the local softness and eletrophilicity indices of used solute molecule. (author)
Additional details
Publishing Information
- Publisher
- Bhabha Atomic Research Centre
- Imprint Place
- Mumbai (India)
- ISBN
- 978-81-940321-5-1
- Imprint Title
- Proceedings of the fifteenth DAE-BRNS biennial Trombay symposium on radiation and photochemistry: book of abstract
- Imprint Pagination
- 184 p.
- Journal Page Range
- p. 78
Conference
- Title
- 15. DAE-BRNS biennial Trombay symposium on radiation and photochemistry
- Acronym
- TSRP-2020
- Dates
- 5-9 Jan 2020
- Place
- Mumbai (India)
INIS
- Country of Publication
- India
- Country of Input or Organization
- India
- INIS RN
- 54095243
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- DIPOLE MOMENTS; EXCITED STATES; HYDROXY ACIDS; QUANTUM STATES; STABILITY
- Descriptors DEC
- CARBOXYLIC ACIDS; ENERGY LEVELS; ORGANIC ACIDS; ORGANIC COMPOUNDS