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Potential energy surface of the photolysis of isocyanic acid HNCO

Science China Chemistry 2001年第1期44卷 31-38页

作者：赵丽李宗和 Department of Chemistry Beijing Normal University Beijing China

The dissociation curves of the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ corresponding to the ground state (S0) the first triplet excited state (T1) and the first singlet excited state (S1) have been studied respectively at the UHF/6-311G** and CIS/6-311G** levels usingab initio method. The energy surface crossing points, S1/T1, T1/S0 and S1/S0, have been found and the characteristics of the energy minimum crossing point were given, based on which, the changes of the crossing points’ geometries along the lower electronic energy surface and its end-result have been located according to the steepest descent principle. The computational result indicates that the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ has three competitive reaction channels ((A)—(C)), and from the kinetic piont of view, channel (A) is the most advantageous.

关键词： isocyanic acid photolysis potential energy surface crossing

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Imaging isocyanic acid Photodissociation at 193 nm:the NH(a^1△)+CO(X^1∑^+)Channel

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Chinese Journal of Chemical Physics 2018年第1期31卷 27-32,I0001页

作者：张志国辛敏赵书涛陈旸阜阳师范学院物理与电子工程学院阜阳236041 中国科学技术大学化学物理系、合肥微尺度物质科学国家研究中心合肥230026

The photodissociation dynamics of isocyanic acid （HNCO） has been studied by the time- sliced velocity map ion imaging technique at 193 nm. The NH（a1△） products were measured via （2＋1） resonance enhanced multiphoton ionization. Images have been accumulated for the NH（a1△） rotational states in the ground and vibrational excited state （v=0 and 1）. The center-of-mass translational energy distribution derived from the NH（a1△） images implies that the CO vibrational distributions are inverted for most of the measured 1NH（v｜j） internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO（v） has been observed, this result implies that isocyanic acid dissociates in the S1 state in two different pathways.

关键词： isocyanic acid Photodissociation dynamics Sliced velocity map ion imaging

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AIM Study on Reaction HNCX→HXCN （X=O, S and Se）

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Chinese Journal of Chemistry 2005年第9期23卷 1187-1192页

作者：曾艳丽孟令鹏郑世钧 Institute of Computational Quantum Chemistry College of Chemistry Hebei Normal University Shijiazhuang Hebei 050091 China

The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6-311 ＋＋ G（2df, pd）//B3LYP/6-311 ＋＋G（2df, pd） level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are reported for the first time. The reasons why HNCO and HNCS instead of HOCN and HSCN were easily detected have been explained. It was predicted that HNCSe will be more easily detected than HSeCN. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there are two kinds of structure transition states （STS） in reactions studied.

关键词： topological analysis of electronic density structure transition state isocyanic acid isothiocyanic acid,isoselenocyanic acid

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Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO

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Chinese Journal of Chemical Physics 2006年第5期19卷 451-456页

作者： Lai-cai Li Jing Shang Jun-ling Liu Department of Chemistry Sichuan Normal University Chengdu 510055 China

The reaction mechanism of CH2F radical with HNCO was investigated by density functional theory （DFT） at the B3LYP/6-311＋＋G（d,p） level. The geometries of the reactants, the intermediates, the transition states and the products were optimized. The transition states were verified through the vibration analysis. The relative energies were calculated at the QCISD（T）/6-311＋＋G^＊＊//B3LYP/6-311＋＋G（d,p） level. Seven feasible reaction pathways of the reaction were studied. The results indicate that the pathway （5） is the most favorable to occur, so it is the main pathway of the reaction.

关键词： CH2F radical isocyanic acid Reaction mechanism Activation barrier

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Mass-Spectrometric Method of Measurement of Isotopic Content of Nitrogen in Organic Compounds

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American Journal of Analytical Chemistry 2022年第5期13卷 186-194页

作者： Lamzira Parulava Levani Eliashvili Vakhtang Betlemidze Natia Mzareulishvili National High Technology Center of Georgia Vake-Saburtalo Tbilisi Georgia

Nitrogen-15 isotope-modified compounds are widely used in medicine, pharmacology, agriculture and various fields of science and their nomenclature is gradually increasing. Their widespread use depends on the availability of inexpensive and simple isotope analysis methods. The present article is an attempt to determine the nitrogen-15 isotope content directly in organic compounds without their conversion. The general principle of possibility of determination of the isotopes of nitrogen directly in organic compounds is proposed. Based on the study of mass-spectra of Carbamide Carbonyldiamide, isocyanic acid and nitrobenzene the mass peaks are selected, by which it is possible to determine the atomic fraction of the isotopes of nitrogen. The respective formulas are proposed.

关键词： Atomic Fraction Isotope Nitrogen Molecular Ions Mass Spectrometer Mass Spectrum Monoisotopic Forms Carbamide Carbonyldiamide (Urea) isocyanic acid Nitrobenzene Isotope Analysis Isotope-Modified Compound Nitrogen Center Monoisotopic Form Two Different Nitrogen Centers

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