A Theoretical Study of the OH + HN2 Reaction

2013 ◽  
Vol 321-324 ◽  
pp. 314-317
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Point Energy ◽  
Energy Calculations ◽  
High Level

The singlet potential surface of the OH + HN2 reaction has been investigated at the B3LYP/6-311++G (3df, 3pd) level. The single-point energy calculations are performed at the high-level CCSD (T) / 6-311++G (3df, 3pd) for more accurate energy values. DFT calculations show that the most favorable association way starts with a barrierless addition of the OH to HN2 leading to HNN-OH (im6). The adduct im6 goes through an H shift from N atom to O atom, forming the product of H2O and N2.

Theoretical study on NO3-initiated oxidation of acenaphthene in the atmosphere

2008 ◽  
Vol 86 (2) ◽  
pp. 129-137 ◽  
Author(s):  
Xiaohui Qu ◽  
Qingzhu Zhang ◽  
Wenxing Wang
Keyword(s):  
Product Information ◽  
Environmental Concern ◽  
Single Point ◽  
Basis Set ◽  
Orbital Theory ◽  
Night Time ◽  
Point Energy ◽  
Secondary Reactions ◽  
Favorable Reaction ◽  
High Level

Acenaphthene is widespread and toxic, and thus of substantial environmental concern. The reaction with NO3 radicals is an important atmospheric loss process of acenaphthene at night time. In this work, the mechanism for the NO3-initiated atmospheric oxidation reaction of acenaphthene has been studied using high level molecular orbital theory. Geometries of all the related species have been optimized at the MPWB1K level with the 6–31G(d,p) basis set. The single-point energy calculations have been carried out at the MPWB1K/6–311+G(3df,2p) level. The possible secondary reactions were also studied. Several energetically favorable reaction pathways were revealed for the first time.Key words: acenaphthene, NO3 radicals, reaction mechanism, product information, oxidation degradation.

Theoretical study on the reaction mechanism of vinyl acetate with OH radicals in the atmosphere

2013 ◽  
Vol 91 (4) ◽  
pp. 241-247 ◽  
Author(s):  
Yan Zhao ◽  
Haitao Sun ◽  
Renjun Wang ◽  
Fei Gao
Keyword(s):  
Vinyl Acetate ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Theoretical Study ◽  
Single Point ◽  
Density Functional Theory Method ◽  
Basis Sets ◽  
Stationary Points ◽  
Oh Radicals ◽  
Point Energy

The reaction mechanisms of vinyl acetate with OH radicals in the atmosphere have been studied using the density functional theory method. The geometry parameters and frequencies of all of the stationary points are calculated at the MPWB1K level with the 6-31G(d,p) basis sets. The single-point energy calculations are carried out at the MPWB1K/6-311+G(3df,2pd) level. The detailed profiles of the potential energy surfaces for the reactions are constructed. Two OH addition and three H abstraction reaction pathways are considered for the reaction of vinyl acetate with OH radicals. The theoretical study shows that the most energetically favorable isomer is that of OH addition to the terminal carbon positions (C1 atom). The α-ester rearrangement, which is characteristic of ester oxidation processes, is confirmed to be thermodynamically and kinetically favorable. The main products of the OH-initiated atmospheric oxidation of vinyl acetate are formaldehyde, formic acetic anhydride, and acetic acid.

The Crystalline Sponge Method: Quantum Chemical In Silico Derivation and Analysis of Guest Binding Energies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Ashley Danielle Cardenal ◽  
Timothy R. Ramadhar
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Single Point ◽  
Binding Energies ◽  
Point Energy ◽  
Energy Calculations ◽  
Guest Binding

Previously published crystalline sponge structures were analysed computationally using DFT-D2. Geometry optimisations and single point energy calculations were performed to obtain guest binding energies. Geometry optimisations afforded structures that closely...

Theoretical Study of the 1CF2 + 3O2 Reaction on the Singlet Potential Surface

2013 ◽  
Vol 641-642 ◽  
pp. 140-143
Author(s):  
Cong Yun Shi ◽  
Jia Dong Yu ◽  
Xing Zhong Liu ◽  
Yan Yang ◽  
Lin Wu ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Stationary Points ◽  
Title Reaction ◽  
Surface Survey ◽  
High Temperature Processes ◽  
Singlet Potential Energy Surface

A detailed singlet potential energy surface survey on the 1CF2 + 3O2 reaction is carried out in order to clarify the reaction mechanisms of the singlet difluorocarbene (1CF2) with oxygen (3O2) at the B3LYP/6-311++G(d,p) level. To determine the accurate energies of all stationary points, the QCISD/6-311++G(d,p) single-point calculations are done by using the B3LYP/6-311++G(d,p) optimized geometric structures. The title reaction is important in high temperature processes. Four product channels, P1(F2 + CO2), P2(F2O + CO), P3(2F + CO2) and P4(FCO + FO), have been found in the 1CF2 + 3O2 reaction. P1(F2 + CO2) and P3(2F + CO2) have comparable contributions to the title reaction and they are more favorable than the other two thermodynamically and kinetically.

THEORETICAL STUDY ON THE INTERACTION SCHEMES OF β-CYCLODEXTRIN WITH ACETOVANILLONE

2009 ◽  
Vol 08 (01) ◽  
pp. 57-69 ◽  
Author(s):  
SHENG-KAI XING ◽  
CHONG ZHANG ◽  
HONG-QI AI ◽  
QIANG ZHAO ◽  
QIAN ZHANG ◽  
...  
Keyword(s):  
Inclusion Complex ◽  
Theoretical Study ◽  
Single Point ◽  
Calculated Data ◽  
Hydroxyl Group ◽  
Point Energy ◽  
Secondary Hydroxyl ◽  
Pm3 Method ◽  
Inclusion Process ◽  
Narrow Side

The inclusion process of β-cyclodextrin (β-CD) with Acetovanillone (Ace) was studied by using PM3 method, and the single-point energy of the inclusion complex was calculated at the level of B3LYP/6-31G*. The calculated data suggest that (1) the inclusion complex formed by Ace entering into the cavity of β-CD from its wide side (the secondary hydroxyl group side) is more stable than that from its narrow side (the primary hydroxyl group side); (2) the formation of the inclusion complex is probably an enthalpy-driven process; (3) the more the charge transfers, the more unstable the inclusion complex is. In addition to the inclusion schemes, other seven interaction schemes of the Ace with β-CD were also investigated and the results suggest that all these schemes should exist in actual experiment.

A Theoretical Study of the O (3P) + HCONH2 Reaction

2013 ◽  
Vol 316-317 ◽  
pp. 933-936
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Potential Surface ◽  
Major Product ◽  
Direct Dissociation ◽  
Exit Barrier

The triplet potential surface of the O (3P) + HCONH2 reaction has been investigated at the CCSD (T)//B3LYP/6-311G (d,p) level. DFT calculations show that the reaction occurs dominantly via the H - abstraction rather than the O- addition mechanism on the triplet potential surface. The product of OH and CONH2 should be the major product, which obtained by a direct dissociation of the adduct im6 without an exit barrier.

scholarly journals Biochemical and molecular characterization of Alternaria alternata isolates highly resistant to procymidone from broccoli and cabbage

2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Bingran Wang ◽  
Tiancheng Lou ◽  
Lingling Wei ◽  
Wenchan Chen ◽  
Longbing Huang ◽  
...  
Keyword(s):  
Alternaria Alternata ◽  
Single Point ◽  
Sodium Dodecyl ◽  
Cross Resistance ◽  
Molecular Characteristics ◽  
Single Point Mutation ◽  
Wide Range ◽  
Significant Difference ◽  
Leaf Blights ◽  
High Level

AbstractAlternaria alternata, a causal agent of leaf blights and spots on a wide range of hosts, has a high risk of developing resistance to fungicides. Procymidone, a dicarboximide fungicide (DCF), has been widely used in controlling Alternaria leaf blights in China for decades. However, the resistance of A. alternata against DCFs has rarely been reported from crucifer plants. A total of 198 A. alternata isolates were collected from commercial fields of broccoli and cabbage during 2018–2019, and their sensitivities to procymidone were determined. Biochemical and molecular characteristics were subsequently compared between the high-level procymidone-resistant (ProHR) and procymidone-sensitive (ProS) isolates, and also between ProHR isolates from broccoli and cabbage. Compared with ProS isolates, the mycelial growth rate, sporulation capacity and virulence of most ProHR isolates were reduced; ProHR isolates displayed an increased sensitivity to osmotic stresses and a reduced sensitivity to sodium dodecyl sulfate (SDS); all ProHR isolates showed a reduced sensitivity to hydrogen peroxide (H2O2) except for the isolate B102. Correlation analysis revealed a positive cross-resistance between procymidone and iprodione, or fludioxonil. When treated with 10 μg/mL of procymidone, both mycelial intracellular glycerol accumulations (MIGAs) and relative expression of AaHK1 in ProS isolates were higher than those in ProHR isolates. Sequence alignment of AaHK1 from ten ProHR isolates demonstrated that five of them possessed a single-point mutation (P94A, V612L, E708K or Q924STOP), and four isolates had an insertion or a deletion in their coding regions. No significant difference in biochemical characteristics was observed among ProHR isolates from two different hosts, though mutations in AaHK1 of the cabbage-originated ProHR isolates were distinct from those of the broccoli-originated ProHR isolates.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

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