|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM340904860 |
| 003 |
DE-627 |
| 005 |
20231226010535.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2022 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26891
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n1136.xml
|
| 035 |
|
|
|a (DE-627)NLM340904860
|
| 035 |
|
|
|a (NLM)35567577
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Zhang, Guan
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer
|
| 264 |
|
1 |
|c 2022
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 19.07.2022
|
| 500 |
|
|
|a Date Revised 07.09.2022
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a © 2022 Wiley Periodicals LLC.
|
| 520 |
|
|
|a To improve the transition state (TS) search capability in complex chemical environments, AMK_Mountain is constructed based on the automated reaction mechanisms and kinetics (AutoMeKin) package. AMK_Mountain does not distinguish the reaction type of the TSs, which is beneficial to obtaining a more comprehensive reaction mechanism. In this study, the first step of the alkaline hydrolysis process of nitrocellulose monomer was adopted as the research object, and 730 possible initial configurations are constructed and 22 TSs pass high-level calculations. Energy difference and interaction region indicator reveal that the first step of alkaline hydrolysis is mainly the combination of nitrogen-containing functional groups at the positions α and β with hydroxide anions, followed by the formation of nitric acid and the further loss of protons to form nitrate. Overall, in combination with GFN2 -xTB and ORCA, the AMK_Mountain technique provides a reliable method for the location of the TSs in complex environments
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a AMK_Mountain
|
| 650 |
|
4 |
|a alkaline hydrolysis
|
| 650 |
|
4 |
|a automated reaction mechanisms and kinetics
|
| 650 |
|
4 |
|a nitrocellulose
|
| 650 |
|
4 |
|a nudged elastic band method
|
| 650 |
|
7 |
|a Collodion
|2 NLM
|
| 650 |
|
7 |
|a 9004-70-0
|2 NLM
|
| 650 |
|
7 |
|a Nitrogen
|2 NLM
|
| 650 |
|
7 |
|a N762921K75
|2 NLM
|
| 700 |
1 |
|
|a Li, Jin
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Liang, Xinxin
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Liu, Zongkuan
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 22 vom: 15. Aug., Seite 1513-1523
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:43
|g year:2022
|g number:22
|g day:15
|g month:08
|g pages:1513-1523
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26891
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 43
|j 2022
|e 22
|b 15
|c 08
|h 1513-1523
|