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Theoretical study on tetrazole and its derivatives (Ⅰ)──Ab initio study on chlorotetrazole

Chinese science Bulletin 1998年第6期43卷 480-483页

作者： xiao heming, chen zhaoxu and gong xuedong department of chemistry, nanjing university of science and technology, nanjing 210094, china

Molecular geomitries and electronic structures of four chlorotetrazoles are calculated with ab initio method at MP2/6-311G ** level. The results show that all the titled compounds are planar and aromatic. The skeletal bond lengths of the ring tend to be uniformized. Compared with 1- and 2-substituted chlorotetrazoles, 5-substituted chlorotetrazoles are more acidic and lower in total energy. 5-chloro-2H-tetrazole has the lowest energy and is the most stable.

关键词： chlorotetrazole ab initio geometry electronic structure acidity aromaticity stability.

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Theoretical studies on new potential high energy density compounds (HEDCs) adamantyl nitrates from gas to solid

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science china chemistry 2008年第5期51卷 427-439页

作者： XU xiaoJuan ZHU WeiHua gong xuedong xiao heming department of chemistry Nanjing University of Science and TechnologyNanjing 210094China department of chemistry Yancheng Teacher’s CollegeYancheng 224002China

A series of adamantyl nitrates have been theoretically studied from gas to solid to search for new po-tential high energy density compounds (HEDCs). The heats of formation (HOFs) for the 26 title com-pounds were calculated by designing isodesmic reactions at the B3LYP/6-31G level. It was found that the HOFs of the 26 isomers with the same number of —ONO2 groups (n) are not correlated well with the corresponding substituted positions. According to the obtained heats of detonation (Q),detonation velocities (D),and detonation pressures (P) using the Kamlet-Jacobs equations,it was found that when n=7～8,the adamantyl nitrates meet the criterion as an HEDC. The calculations on bond dissociation energies of O—N (EO—N) showed that the adamantyl nitrates with gemi —ONO2 always have the worst stability among the isomers,and all the adamantyl nitrates with gemi —ONO2 have similar stability. Due to the complexity of their structures,values of EO—N do not decrease with the increase of the substituent number n obviously,and the stability of adamantyl nitrates is not determined by only one structural parameter. Considering the stability requirement,only 1,2,4,6,8,9,10-adamantyl heptanitrate is recom-mended as a feasible HEDC. Molecular packing searching for 1,2,4,6,8,9,10-adamantyl heptanitrate among 7 most possible space groups (P21/c,P-1,P212121,P21,Pbca,C2/c,and Pna21) using Compass and Dreiding force fields showed that this compound tends to crystallize in P21/c. Ab initio periodic calculations on the electronic structure of the predicted packing showed that the O—NO2 bond is the trigger bond during thermolysis,which agrees with the result derived from the study of dissociation energies of O—N bonds.

关键词： high energy density compound (HEDC) adamantyl nitrate molecular packing periodic calculation energetic property density of states (DOS)

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CACA guidelines for holistic integrative management of rectal cancer

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Holistic Integrative Oncology 2023年第1期2卷 1-31页

作者： Committee of Colorectal Cancer Society Chinese Anti-Cancer Association Guiyu Wang Daiming Fan Jin Gu Kefeng Ding xuedong Fang Lin Shen Zhongfa Xu Jianmin Xu Jianchun Cai Lianming Cai Sanjun Cai gong chen Jiansi chen Longwei cheng Yong cheng Pan Chi Binbin Cui Guanghai Dai Chuangang Fu Yanhong Gu Guodong He Junhong Hu Jing Huang Rui Huang Zhongcheng Huang Zheng Jiang Zhigang Jie Haixing Ju Hai Li Jian Li Jun Li Ming Li Yaoping Li Yunfeng Li Guole Lin Haiying Liu Ming Liu Qian Liu Zhizhong Pan Yifan Peng Niansong Qian Meng Qiu Li Ren Yueming Sun Jianqiang Tang Qingchao Tang Yuan Tang Kaixiong Tao Min Tao Haijiang Wang Meng Wang Zejun Wang Zhengguang Wang Ziqiang Wang Ziwei Wang Shaozhong Wei Baocai Xing Bin Xiong Ye Xu Su Yan Bin Yang Chunkang Yang Qinghua Yao Yingjiang Ye Ying Yuan Guozhi Zhang Haizeng Zhang Hongmei Zhang Zhen Zhang Yunshi Zhong Ji Zhu Yuan Zhu Yuping Zhu Shuangmei Zou Yuliuming Wang Jingfang Lv Enrui Liu Ming Yang Qian Zhang Weiyuan Zhang Lin Zhang Jun Luo zhaoxu Zheng Zhixun Zhao Zheng Liu Jinhua Tao Haiyang Huang Tianli chen Xishan Wang 不详 department of Colorectal Cancer Surgery The Second Affiliated Hospital of Harbin Medical UniversityHarbinChina State key Laboratory of Cancer Biology National Clinical Research Center for Digestive Diseases and Xijing Hospital of Digestive DiseasesFourth Military Medical UniversityXi’anChina department of Gastrointestinal SurgeryⅢ Peking University Cancer HospitalBeijingChina department of Gastrointestinal Surgery Peking University Shougang HospitalBeijingChina department of Colorectal Surgery and Oncology(Key Laboratory of Cancer Prevention and Intervention China National Ministry of EducationKey Laboratory of Molecular Biology in Medical SciencesZhejiang Provincial Clinical Research Center for CANCER)The Second Affiliated HospitalZhejiang University School of MedicineHangzhouZhejiangChina department of Gastrointestinal and Colorectal Surgery The China-Japan Union Hospital of Jilin University(The Third Hospital of Jilin University)ChangchunChina department of Gastrointestinal Oncology Key laboratory of Carcinogenesis and Translational Research(Ministry of Education/Beijing)Peking University Cancer Hospital&InstituteBeijingChina Gastrointestinal department of The Third Affiliated Hospital of Shandong First Medical university TaianShandongChina department of Colorectal Surgery Zhongshan Hospital Fudan UniversityShanghaiChina Shanghai Engineering Research Center of Colorectal Cancer Minimally Invasive technology ShanghaiChina Zhongshan Hospital Xiamen university XiamenChina department of Abdominal Oncology Surgery Ganzhou Cancer HospitalGanzhouJiangxiChina Fudan university Shanghai Cancer Center ShanghaiChina department of colorectal surgery Sun Yat-sen University Cancer CenterGuangzhouChina Guangxi Medical university Cancer Hospital NanningChina Jilin Cancer Hospital ChangchunChina department of Gastrointestinal Surgery the First Affiliated Hospital of Chongqing Medical UniversityChongqingChina department of Colorectal Surgery Fujian Medical University Union HospitalFuzhou

Purpose Colorectal cancer is a common malignant tumor *** china,the ratio of rectal cancer to coloncancer in terms of incidence is close to 1:*** rectal cancer accounts for more than half of all cases of rectal *** recent years,the proportion of rectal cancer has trended downward,however the incidence of rectal cancer inyounger adults is *** CACA Guidelines for Holistic Integrative Management of Rectal Cancer were editedto help improve the diagnosis and comprehensive treatment in *** This guideline has been prepared by consensuses reached by the CACA Committee of Colorectal CancerSociety,based on a careful review of the latest evidence including china’s studies,and referred to domestic and internationalrelative guidelines,also considered china’s specific national conditions and clinical *** The CACA Guidelines for Holistic Integrative Management of Rectal Cancer include the epidemiology of rectalcancer,prevention and screening,diagnosis,treatment of nonmetastatic and metastatic rectal cancer,follow-up,and whole-course rehabilitation *** Committee of Colorectal Cancer Society,Chinese Anti-Cancer Association,standardizes the diagnosisand treatment of rectal cancer in china through the formulation of the CACA Guidelines.

关键词： Rectal cancer Guideline Screening Diagnosis Treatment Rehabilitation management Holistic integrative medicine

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