{"title":"用密度泛函理论研究环金属化铱(III)配合物","authors":"S. Erkan, Duran Karakaş","doi":"10.1142/s0219633620500066","DOIUrl":null,"url":null,"abstract":"Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2020-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500066","citationCount":"2","resultStr":"{\"title\":\"A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory\",\"authors\":\"S. Erkan, Duran Karakaş\",\"doi\":\"10.1142/s0219633620500066\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and...\",\"PeriodicalId\":49976,\"journal\":{\"name\":\"Journal of Theoretical & Computational Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2020-04-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1142/s0219633620500066\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Theoretical & Computational Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/s0219633620500066\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Computer Science\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Theoretical & Computational Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s0219633620500066","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Computer Science","Score":null,"Total":0}
A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory
Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and...
期刊介绍：
The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.
JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.
Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
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