Article(id=1323357801954816322, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357777711735694, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1074182400000, receivedDateStr=2004-01-16, revisedDate=1080576000000, revisedDateStr=2004-03-30, acceptedDate=null, acceptedDateStr=null, onlineDate=1793442686784, onlineDateStr=2026-10-31, pubDate=1117900800000, pubDateStr=2005-06-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793442686784, onlineIssueDateStr=2026-10-31, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793442686784, creator=13701087609, updateTime=1793442686784, updator=13701087609, issue=Issue{id=1323357777711735694, tenantId=1146029695717560320, journalId=1255847867265597444, year='2005', volume='19', issue='2', pageStart='97', pageEnd='192', issueExtLink='null', onlineDate='null', pubDate='1117900800000', pubDateStr='2005-06-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793442681005, creator='13701087609', updateTime=1793442889622, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1323358652777759206, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357777711735694, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1323358652777759207, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323357777711735694, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=189, endPage=192, ext={EN=ArticleExt(id=1323357802135171395, articleId=1323357801954816322, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate, columnId=1322942130796245184, journalTitle=Chinese Journal of High Pressure Physics, columnName=Research Note, runingTitle=null, highlight=null, articleAbstract=

The geometry of propyl nitrate was fully optimized using the B3LYP method of density functional theory (DFT) and the standard 6-31G^* basis set. The bond dissociation energy of propyl nitrate was calculated. Calculations show that the weakest bond is O—NO₂ and the less weak bond is C—O. The pyrolysis mechanism of propyl nitrate was also discussed, and the products after the cleavage of O—NO₂ as well as C—O had been predicted. In addition, the heat of formation was calculated by ab initio, semi-empirical, and density functional methods, and the result of PM3 is in agreement with the experimental data.

, authors=Fang-Pei ZHANG¹, Xin-Lu CHENG¹, Zi-Jiang LIU¹, Dong HU², Yong-Gang LIU¹, authorsList=Fang-Pei ZHANG, Xin-Lu CHENG, Zi-Jiang LIU, Dong HU, Yong-Gang LIU, authorCompany=null, correspAuthors=Xin-Lu CHENG, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1323357802361663812, articleId=1323357801954816322, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=硝酸丙酯键离解能和热解机理的密度泛函理论研究, columnId=1322942131614134466, journalTitle=高压物理学报, columnName=研究简报, runingTitle=null, highlight=null, articleAbstract=

采用B3LYP方法、在6-31G^*基组水平上，优化了硝酸丙酯单体的平衡几何构型，计算了分子中各键的离解能。结果表明该分子中最弱的键为O—NO₂键，次弱键为C—O键。同时研究了热解机理，探索性的预测了断裂O—NO₂键及C—O键后的产物，并采用从头算法、半经验方法和密度泛函理论分别计算了硝酸丙酯的生成热，由半经验方法中的PM3得到的数值和实验结果符合较好。

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张芳沛（1977—），男，硕士研究生，主要研究方向：材料的原子分子设计.

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张芳沛（1977—），男，硕士研究生，主要研究方向：材料的原子分子设计.

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