Importance of thorough conformational analysis in modelling transition metal-mediated reactions : Case studies on pincer complexes containing phosphine groups
المؤلفون المشاركون
Huang, Kuo Wei
Lee, Richmond
Tan, Davin
Munkerup, Kristin
Thulin, Michael
Lim, Xiaozhi
المصدر
Journal of Saudi Chemical Society
العدد
المجلد 23، العدد 8 (31 ديسمبر/كانون الأول 2019)، ص ص. 1206-1218، 13ص.
الناشر
تاريخ النشر
2019-12-31
دولة النشر
السعودية
عدد الصفحات
13
التخصصات الرئيسية
الملخص EN
Advances in processing capabilities of computer clusters have allowed for the full modeling of organometallic complexes that previously would have been simplified to reduce computational cost.
Increased feasibility of computational modeling offers new challenges, not only in terms of limitations of methods and theory, but attention should be paid to complexes that can exist in many conformations, as the appropriate choice of conformer may be easily overlooked.
In this work a series of pincer complexes with isopropyl and cyclopentyl substituents have been chosen as examples to demonstrate the importance of conformational analysis.
The complexes examined contain four isopropyl or cyclopentyl groups on phosphor atoms generating between 27 and 324 possible rotamers.
The importance of conformational search in a mechanistic investigation is demonstrated with the CO2 insertion into a nickel hydride bond of POCOP i Pr nickel hydride com plex.
Results show that the reaction energy profile can be both exergonic and endergonic depending on rotamer choice.
Specifically, the POCOPiPr Ni-formato complex product of the CO2 insertion reaction had an energy difference between the lowest and highest energy rotamer as high as 16.8 kcal/mol.
The significant energy differences between rotamers highlight the importance of thorough conformational analysis and should be taken into consideration when evaluating the energy profile of related reactions.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Munkerup, Kristin& Thulin, Michael& Tan, Davin& Lim, Xiaozhi& Lee, Richmond& Huang, Kuo Wei. 2019. Importance of thorough conformational analysis in modelling transition metal-mediated reactions : Case studies on pincer complexes containing phosphine groups. Journal of Saudi Chemical Society،Vol. 23, no. 8, pp.1206-1218.
https://search.emarefa.net/detail/BIM-1443250
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Munkerup, Kristin…[et al.]. Importance of thorough conformational analysis in modelling transition metal-mediated reactions : Case studies on pincer complexes containing phosphine groups. Journal of Saudi Chemical Society Vol. 23, no. 8 (Dec. 2019), pp.1206-1218.
https://search.emarefa.net/detail/BIM-1443250
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Munkerup, Kristin& Thulin, Michael& Tan, Davin& Lim, Xiaozhi& Lee, Richmond& Huang, Kuo Wei. Importance of thorough conformational analysis in modelling transition metal-mediated reactions : Case studies on pincer complexes containing phosphine groups. Journal of Saudi Chemical Society. 2019. Vol. 23, no. 8, pp.1206-1218.
https://search.emarefa.net/detail/BIM-1443250
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 1215-1217
رقم السجل
BIM-1443250
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر