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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. 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

162. 十二烷基甜菜碱与聚乙烯吡咯烷酮相互作用的研究 SCOPUS SCIE

作者:赤京诚[1];李干佐[2];梁芳珍[1];刘树海[1];任建成[1];鲁绍芬[1];汪汉卿[3];

作者机构:[赤京诚;梁芳珍;刘树海;任建成;鲁绍芬]山东师范大学表面与界面化学实验室,中国.;[李干佐]山东大学胶体与界面化学研究所,中国.;[汪汉卿]中国科学院兰州化学物理研究所,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.1,111-115

WOS被引数:7

资源类型:期刊论文

WOS:000071733800028

163. 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

164. 有机金属钯硅碳烷树状分子液晶配合物研究 SCOPUS SCIE

作者:张其震[1];孙继润[1];王大庆[2];盛昕[1];殷晓颍[1];赵晓光[3];李光[3];

作者机构:[张其震;孙继润;盛昕;殷晓颍]山东大学化学系,中国.;[王大庆]山东师范大学测试中心,中国.;[赵晓光;李光]中国科学院长春应用化学研究所,中国

来源:高等学校化学学报,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,Vol.19,Issue.5,827-829

WOS被引数:13

资源类型:期刊论文

WOS:000075179300040

165. 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

166. 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

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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