A theoretical study of the photochemistry of 1,3-cyclopentadiene and its cyano derivatives bound to a water dimer: Assessing reactivity of ionized clusters and possible photoproducts
- 10 June 2024
- journal article
- research article
- Published by Elsevier in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- Vol. 320, 124637
Abstract
No abstract availableKeywords
Funding Information
- Fundação de Amparo à Pesquisa do Estado da Bahia (307826/2018-0, 12/2023, 310484/2023-5)
- Instituto Nacional de Ciência e Tecnologia de Fluidos Complexos
- CAPES
- CNPq (421795/2022-0)
This publication has 49 references indexed in Scilit:
- How the Chalcogen Atom Size Dictates the Hydrogen‐Bond Donor Capability of Carboxamides, Thioamides, and SelenoamidesChemistry – A European Journal, 2022
- Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methodsChemical Physics Letters, 2022
- A theoretical screening of the O H⋅⋅⋅π interaction between water and benzene using density-functional approaches: Effects of nonlocal exchange and long-range dispersion corrections in the true minimumComputational and Theoretical Chemistry, 2021
- The molecular dynamics simulation of hydrogen bonding in supercritical waterPhysica A: Statistical Mechanics and its Applications, 2019
- A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radicalTheoretical Chemistry Accounts, 2017
- Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water MoleculesChemphyschem, 2015
- The water dimer I: Experimental characterizationChemical Physics Letters, 2015
- Minimally augmented Karlsruhe basis setsTheoretical Chemistry Accounts, 2010
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionalsTheoretical Chemistry Accounts, 2007
- A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)Chemical Physics Letters, 2004