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NF(a)+HF was studied by using ab initio methods. The geometries and frequencies for all species were calculated at MP2(FULL)/6-31G(d) level of theory. The energies of ail species were further calculated using Gaussian 2 theory. The result implies that the reaction proceeds via an addition-elimination mechanism on the lowest singlet potential surface. The addition processes form HNF2 molecules as the intermediates without barriers. The metastable radical NF(a) is formed by unimolecular HF elimination reactions via three-centered transition state. The best estimation of the heat of reaction is -119.4 kJ/mol at 298 K. The energy of the transition state forming NF(a) is 98.4 kJ/mol lower than the reactants. The intermediate HNF2 with an energy of 313.5 kJ/mol lower than the reactants is the lowest point on the potential surface. Since the overall activation energy is negative, the title reaction is expected to be a good chemical source of NF(a) radical which was found experimentally. [publication_type] => J [begin_page] => 1904 [article_dt] => Article [author_en] => Guo, JZ; Deng, CH [volume] => 17 [get_data] => 2018-08-29 [publisher] => HIGHER EDUCATION PRESS [keyword_en] => Ab initio calculation; reaction mechanism; Gaussian-2 theory [page] => 1904-1908 [keyword_plu] => + NF2 REACTION; MOLECULAR-ENERGIES; GAUSSIAN-2 THEORY; SYSTEM [format_publication_cn] => 112be9cb2f30361719ed2bc572ba4a22192440272 [publication_iso] => Chem. J. Chin. Univ.-Chin. [format_title_en_publication_en_pub_year] => db950efe7d3f5ff26d67b894ebfd8d5b23515139 [format_title_en] => 733e2bd779b4a1c244c85369a0a83459-668380247 [publisher_city] => BEIJING [pub_date] => DEC [cauthor_order] => 1 [hx_id] => 2371 [reference_No] => 14 [format_issn_issue_page_pub_year] => 0dd3219a8142c1d3998f7dbb783ca74c-576610410 [cite_awos] => 1 [wos_No] => WOS:A1996VZ69500023 [format_wos_No] => 77901520c03c3025ac24eec37050f7ca-1680972876 [wos_sub] => Chemistry, Multidisciplinary [research_area] => Chemistry [cauthor_back] => Guo, JZ [check_180] => 0 [publisher_ad] => SHATANHOU ST 55, BEIJING 100009, PEOPLES R CHINA [title_en] => Ab initio study of H+NF2->NF(alpha)+HF reaction [format_publication_en] => 4eabdd9afe3fe566a165b6e1c3e0dbbd-130083487 [jl_article_dt] => 期刊论文 [id] => uwoyvmUBFjIhTVEbd1F7 [tags] => 0 ) ) 1-->
161. 槲皮素-β-环糊精包合物的研究 SCIE

作者:邵伟;王金山;王春香;米广太;王大庆

作者机构:山东医科大学药学系,济南,250012;山东师范大学,济南,250014

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.7,1101-1103

WOS被引数:3

资源类型:期刊论文

WOS:000074925100022

162. 含Sc相硅碳烷树枝状分子液晶 SCOPUS SCIE

作者:张其震;王艳

作者机构:[张其震;王艳]山东大学化学系,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.7,1175-1177

WOS被引数:16

资源类型:期刊论文

WOS:000074925100040

163. 过渡金属卡宾正离子的从头算研究 SCOPUS SCIE

作者:李吉海;冯大诚

作者机构:[李吉海;冯大诚]山东大学化学院,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.9,1495-1497

WOS被引数:4

资源类型:期刊论文

WOS:000075990200034

164. 双自由基CH2与O3反应机理的理论研究 SCOPUS SCIE

作者:胡海泉[1];刘成卜[2]

作者机构:[胡海泉]聊城师范学院物理系,中国.;[刘成卜]山东大学化学院,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.12,2023-2025

WOS被引数:2

资源类型:期刊论文

WOS:000078261800033

165. 锗烯与甲醛环加成反应的理论研究 SCOPUS SCIE

作者:卢秀慧[1];王沂轩[2]

作者机构:[卢秀慧]济南大学化学系,中国.;[王沂轩]山东大学化学学院,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.12,2001-2004

WOS被引数:6

资源类型:期刊论文

WOS:000078261800028

166. 1—苯基—3—甲基—4—苯甲酰基吡唑啉酮—5与胺类缔合研究 SCOPUS SCIE

作者:杨永会;薛淑云

作者机构:[杨永会;薛淑云]山东大学化学院,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.1,24-26

资源类型:期刊论文

WOS:000071733800006

167. Mn(15―衡―5)(NCS)2的晶体和分子结构 SCOPUS SCIE

作者:魏云鹤;黄柏标

作者机构:山东工业大学数理系

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1997,Vol.18,Issue.2,193-195

WOS被引数:1

资源类型:期刊论文

WOS:A1997WM58600007

168. H+NF2→NF(a)+HF反应的从头算研究 SCIE

作者:郭敬忠;邓从豪

作者机构:[郭敬忠;邓从豪]山东大学理论化学研究室,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1996,Vol.17,Issue.12,1904-1908

WOS被引数:1

资源类型:期刊论文

WOS:A1996VZ69500023

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