Interactions of organic nitroso compounds with metals
J Lee, L Chen, AH West, GB Richter-Addo - Chemical reviews, 2002 - ACS Publications
The chemistry of organic nitroso compounds (X-NdO) is in many ways linked to the
chemistry of nitric oxide (NO). In addition to reacting with metal compounds to form metal …
chemistry of nitric oxide (NO). In addition to reacting with metal compounds to form metal …
H-bonded complexes of uracil with parent nitrosamine: a quantum chemical study
The structure, stability and proton transfer in H-bonded complexes formed from interaction
between uracil (U) and NH2NO (NA) have been investigated using B3LYP, B3PW91 and …
between uracil (U) and NH2NO (NA) have been investigated using B3LYP, B3PW91 and …
N‐Nitrosopiperazines form at high pH in post‐combustion capture solutions containing piperazine: a low‐energy collisional behaviour study
P Jackson, MI Attalla - Rapid communications in mass …, 2010 - Wiley Online Library
During the process of exploring aqueous piperazine chemistry under simulated flue‐gas
scrubbing conditions, positive‐ion electrospray ionisation mass spectrometric (ESI‐MS) …
scrubbing conditions, positive‐ion electrospray ionisation mass spectrometric (ESI‐MS) …
The hydrogen bond interactions in glycine–nitrosamine complexes: a DFT study
B Makiabadi, H Kian - Monatshefte für Chemie-Chemical Monthly, 2015 - Springer
The strong and directional hydrogen bonding interaction between glycine (G) and
nitrosamine (NA) have been investigated using B3LYP and B3PW91 methods with a wide …
nitrosamine (NA) have been investigated using B3LYP and B3PW91 methods with a wide …
Conformational study of glycine amide using density functional theory
P Li, Y Bu, H Ai - The Journal of Physical Chemistry A, 2003 - ACS Publications
Seven stable stationary points, corresponding to three pairs of mirror-image conformers and
one C s symmetry conformer, have been located on the potential energy surface (PES) of …
one C s symmetry conformer, have been located on the potential energy surface (PES) of …
DFT and TD‐DFT Study of Many‐Body and Hydrogen Bonding Interactions: Nitrosamine Oligomers
S Kaluva, B Kharat, N Wadnerkar… - …, 2024 - Wiley Online Library
This study focuses on the properties and intermolecular interactions of nitrosamine
oligomers, which are important in both semiconductor manufacturing and nuclear waste …
oligomers, which are important in both semiconductor manufacturing and nuclear waste …
A quantum chemical insight to intermolecular hydrogen bonding interaction between cytosine and nitrosamine: Structural and energetic investigations
B Khalili - Journal of Molecular Structure, 2016 - Elsevier
Hydrogen bond interactions which are formed during complex formation between cytosine
and nitrosamine have been fully investigated using B3LYP, B3PW91 and MP2 methods in …
and nitrosamine have been fully investigated using B3LYP, B3PW91 and MP2 methods in …
DFT investigation of structures of nitrosamine isomers and their transformations in gas phase
B Wanno, V Ruangpornvisuti - Journal of Molecular Structure: THEOCHEM, 2006 - Elsevier
The geometrical structures of H2NNO nitrosamine isomers have been obtained by geometry
optimizations using the DFT method at the RB3LYP/aug-cc-pVDZ level of theory. One …
optimizations using the DFT method at the RB3LYP/aug-cc-pVDZ level of theory. One …
AIM and NBO analyses of N–N rotational barrier in monocyclic nitrosamine compounds
The rotational barrier in monocyclic aliphatic nitroseamines has been examined with the aid
of topological theory of atoms in molecules and Weinhold's natural bond orbital (NBO) …
of topological theory of atoms in molecules and Weinhold's natural bond orbital (NBO) …
The Electronic Structure of the (CH3)2N Radical and the Pyrolysis Mechanism of Dimethylnitrosamine: A HeI Photoelectron Spectroscopic Study
Q Chunhua, H Gongyi, W Dianxun - The Journal of Physical …, 1999 - ACS Publications
A continuous dimethylamino (CH3) 2N±(DMA) radical beam is produced in situ by the
pyrolysis of dimethylnitrosamine (CH3) 2NNO at 850 (0.5° C) in a double-heater inlet system …
pyrolysis of dimethylnitrosamine (CH3) 2NNO at 850 (0.5° C) in a double-heater inlet system …