Access the full text.
Sign up today, get DeepDyve free for 14 days.
R. Bader, S. Johnson, T. Tang, P. Popelier (1996)
The electron pairThe Journal of Physical Chemistry, 100
(1969)
Spectro- chim
T. Lu, Feiwu Chen (2012)
Multiwfn: A multifunctional wavefunction analyzerJournal of Computational Chemistry, 33
J. Arenas, J. Otero, D. Peláez, J. Soto (2005)
Role of surface crossings in the photochemistry of nitromethane.The Journal of chemical physics, 122 8
K. Sundararajan, V. Ramakrishnan, J. Kuriacose (1984)
Electron spin resonance studies on the radicals produced in the photoreduction of nitrobenzene by aliphatic aminesJournal of Photochemistry, 27
U. Fano (1995)
Atomic and molecular physics
J. Arenas, J. Otero, D. Peláez, J. Soto (2006)
CASPT2 study of the decomposition of nitrosomethane and its tautomerization reactions in the ground and low-lying excited states.The Journal of organic chemistry, 71 3
M. Hanwell, D. Curtis, David Lonie, T. Vandermeersch, E. Zurek, G. Hutchison (2012)
Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics, 4
J. Arenas, J. Otero, D. Peláez, J. Soto (2003)
The ground and excited state potential energy surfaces of nitromethane related to its dissociation dynamics after excitation at 193 nmJournal of Chemical Physics, 119
Emile Kassab, J. Gleghorn, E. Evleth (1983)
Theoretical aspects of the photochemistry of methanol, methylamine, and related materialsJournal of the American Chemical Society, 105
(1976)
Atomic and Molecular Physics, vol. 7: Structure Data of Free Poly- atomic Molecules
E. Espinosa, E. Molins, C. Lecomte (1998)
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densitiesChemical Physics Letters, 285
K. Loos, U. Wild, H. Günthard (1969)
Ultraviolet spectra and electronic structure of nitroethyleneSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 25
W. Flicker, Oren Mosher, A. Kuppermann (1980)
Variable angle electron-impact excitation of nitromethaneJournal of Chemical Physics, 72
W. Orville-Thomas (1996)
Atoms in Molecules — a Quantum TheoryJournal of Molecular Structure-theochem, 360
M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. Dam, D. Wang, J. Nieplocha, E. Aprá, T. Windus, W. Jong (2010)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsComput. Phys. Commun., 181
The photooxidation of amines with triplet nitromethane has been studied using the uB3LYP/6-311g* method. The activation energies for hydrogen atom abstraction from ammonia and the amino group of methylamine or aniline have been found to be 14.1, 4.9, and 6.3 kJ mol−1, respectively. Details of the hydrogen atom transfer mechanism have been studied, the structures of transition complexes have been revealed, and noncovalent interaction energies have been evaluated in terms of the theory of atoms in molecules.
High Energy Chemistry – Springer Journals
Published: Jun 1, 2018
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.