Theoretical study of ANTO molecular systems: Causes of insensitivity of the energetic compound NTO

Autor:	Min-Hsien Liu, Yaw-Shun Hong, Cheng Chen
Rok vydání:	2005
Předmět:	Chemistry Hydrogen bond Intermolecular force Molecular systems Condensed Matter Physics Atomic and Molecular Physics and Optics Solvent Ammonia chemistry.chemical_compound Computational chemistry Physical chemistry Molecule Physical and Theoretical Chemistry Conformational isomerism
Zdroj:	International Journal of Quantum Chemistry. 102:239-249
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.20368
Popis:	The ANTO molecular system, which comprises the energetic compound 3-nitro-1,2,4-triazole-5-one (NTO, with its two lowest-energy conformers L1 and L2), ammonia (NH3), and water (H2O) molecules, is introduced for a theoretical survey of corresponding geometrical structure and localized bonding character. With the medium (or solvent) of H2O and NH3, three intermolecular hydrogen bonds formed in the NTO + NH3 + H2O system would lower the overall molecular energy and stabilize. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Databáze:	OpenAIRE
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