An ab initio direct classical trajectory study of s-tetrazine photodissociation
文献信息
Xiaosong Li, Smriti Anand, John M. Millam, H. Bernhard Schlegel
The photodissociation of s-tetrazine via a three-body fragmentation channel (C2N2H2 → 2HCN + N2) has been studied by ab initio direct classical trajectory calculations using Hartree–Fock and density functional methods with split valence and polarized basis sets [HF/3-21G, HF/6-31G(d) and B3LYP/6-31G(d)]. The calculated transition state is planar. At our most reliable method (CBS-APNO), the heat of reaction and barrier height are −53.0 kcal mol−1 and 41.1 kcal mol−1, respectively. To simulate the experimental photolysis of s-tetrazine, trajectories were started from a microcanonical ensemble at the transition state with 12 kcal mol−1 excess energy distributed among the vibrational modes and the transition vector. At all levels of theory, the HCN product has a very broad rotational distribution, ranging up to J = 64, and has extensive excitation of the bending vibration. By contrast, N2 is produced with low J and with only a small amount of vibrational excitation in agreement with experiments. In accord with the experiment, the relative translation motion of the products receives about 80–83% of the available energy.
相关文献
Metabolic engineering—a genetic toolbox for small molecule organic synthesis
DOI: 10.1039/B210173D
One-pot synthesis of monodisperse dual-functionalized polyethylene glycols through macrocyclic sulfates
Xiaoyan Lv, Xing Zheng, Zhigang Yang, Zhong-Xing Jiang
DOI: 10.1039/C8OB02392A
Mechanism of the oxidation of aromatic sulfides catalysed by a water soluble iron porphyrin
Enrico Baciocchi, Maria Francesca Gerini, Osvaldo Lanzalunga, Andrea Lapi, Maria Grazia Lo Piparo
DOI: 10.1039/B209004J
Probing the mechanism of a fungal glycosyltransferase essential for cell wall biosynthesis. UDP-Chitobiose is not a substrate for chitin synthase
Robert Chang, Adam R. Yeager, Nathaniel S. Finney
DOI: 10.1039/B208953J
A tetraphenylmethane based dendritic tolan–anthracene dyad: synthesis and energy transfer properties
Saumitra Sengupta, Pradipta Purkayastha
DOI: 10.1039/B209186K
Investigations into the mechanism of action of nitrobenzene as a mild dehydrogenating agent under acid-catalysed conditions
M. Lurdes S. Cristiano, David J. P. Gago, Antonio M. d'A. Rocha Gonsalves, Robert A. W. Johnstone, Moya McCarron
DOI: 10.1039/B210887A
A radical cyclization cascade of 2-alkynylbenzonitriles with sodium arylsulfinates
Bang Zhou, Wenqi Chen, Yuzhong Yang, Yuan Yang, Guobo Deng, Yun Liang
DOI: 10.1039/C8OB02288G
Preparation of a unique glucan with large intervals in molecular weight distribution. Controlled ring-opening polymerization of O-permethylcyclodextrin
Masato Suzuki, Tomofumi Shimazaki
DOI: 10.1039/B210122J
New Friedel–Crafts strategy for preparing 3-acylindoles
Lian-Hua Li, Zhi-Jie Niu, Yong-Min Liang
DOI: 10.1039/C8OB02094A
The base-catalysed cyclisation of phenyl N-(2-hydroxybenzyl)-N-methylcarbamates is concerted
Vojeslav Štěrba, Oldřich Hrabík, Jaromír Kaválek, Jaromír Mindl, Andrew Williams
DOI: 10.1039/B209323P
您可能还喜欢
N-2,2-丙烯基-2-丙烯酰胺(CAS号:2555-13-7)通常如何合成?
N-2,2-丙烯基-2-丙烯酰胺通常通过丙烯酰胺与丙烯基卤化物的缩合反应合成。该反应通常在温和的条件下进行,使用适量的碱如吡啶作为催化剂。反应的选择性良好,产率...
什么是1,2-二碘四氟代乙烷(CAS号:354-65-4)?
1,2-二碘四氟代乙烷是一种有机化合物,化学式为C2F4I2,CAS号为354-65-4。它是一种无色透明液体,具有特殊的化学性质和物理性质,包括高沸点、低挥发...
3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈(CAS号:1000341-71-8)适用哪些法规指南?
根据GHS(全球化学品统一分类和标签制度),3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈被归类为第2类易燃液体。在欧盟,该化合物需要符合REACH法规的要求,...
1-氯甲基萘磺酸(CAS号:87491-79-0)安全吗?
1-氯甲基萘磺酸在使用时需要谨慎,因为它具有一定的刺激性和腐蚀性。操作时应佩戴适当的防护装备,如防化服、手套、护目镜等,避免直接接触皮肤和吸入其蒸汽。
二氯(二环戊二烯)铂(CAS号:12083-92-0)的主要用途是什么?
该化合物主要用于催化剂领域,特别是在有机合成中的催化氧化反应以及作为某些药物合成的中间体。此外,它还被研究用于纳米材料的制备。
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈(CAS号:798574-82-0)安全吗?
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈在处理时需要谨慎,因其含有溴和氯等强卤素,可能具有一定的刺激性和腐蚀性。使用时应佩戴适当的个人防护装备,避免皮肤...
(R)-1-((R)-2-(2’-二环己基膦苯基)三戊铁基]乙基(双-3,5-三氟甲基苯基)膦(CAS号:494227-32-6)的主要用途是什么?
该化合物主要用于有机合成领域,特别是作为催化剂或配体,在有机合成反应中发挥重要作用。此外,它还可能应用于催化加氢反应、偶联反应等。
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline(CAS号:1480371-38-7)安全吗?
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline在正常使用条件下相对安全,但在操作时应穿戴适当...
在合成中是否有ETHYL 2-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYL)ACETATE(CAS号:1166829-70-4)的替代品?
可以考虑使用类似结构的化合物作为替代品,如2-(4-环戊基环己烯基)乙酸酯,这种化合物在结构上相似,可能在某些合成路径中作为替代品。
如何处理含有3-(3-氨基丙基)丙酮缩甘油(CAS号:131606-42-3)的废料?
处理含有3-(3-氨基丙基)丙酮缩甘油的废料时,首先应确保遵守当地的环保法规。对于危险废物,应进行分类收集,然后送至专业的废物处理设施进行焚烧或安全填埋。在处理...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure 3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure](https://cnstatic.chemtradehub.com/structs/164/1640971-60-3-83a4.webp)
![(3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure (3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure](https://cnstatic.chemtradehub.com/structs/538/53800-21-8-9f18.webp)

![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://cnstatic.chemtradehub.com/structs/865/865689-24-3-5fef.webp)
