Zobrazeno 1 - 10
of 370
pro vyhledávání: '"molecular electron density theory"'
Publikováno v:
Tetrahedron Chem, Vol 10, Iss , Pp 100064- (2024)
The hydrogen bond (HB) catalysed Diels-Alder (DA) reactions of acrolein with cyclopentadiene have been investigated within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level. The formation of HBs increases th
Externí odkaz:
https://doaj.org/article/e8fe9762334b4be885a7300d62fb07d1
Publikováno v:
Molecules, Vol 29, Iss 21, p 5109 (2024)
The hetero-Diels–Alder (HDA) reaction between the ambident heterodiene 3-methylene-2,4-chromandione (MCDO) and non-symmetric methyl vinyl ether (MVE) is investigated using the molecular electron density theory (MEDT) at the B3LYP/6-311G(d,p) comput
Externí odkaz:
https://doaj.org/article/aaf39fe9f7f4427e80f6bd7578bfc5d8
Publikováno v:
Molecules, Vol 29, Iss 15, p 3504 (2024)
Schiff bases are compounds that are widely distributed in nature and have practical value for industry and biomedicine. Another important use of Schiff bases is identifying metal ions and different molecules, including proteins. Their proneness to hy
Externí odkaz:
https://doaj.org/article/7fb88eb70c2245c2bc956c570db26b57
Autor:
Assem Barakat, Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, Matti Haukka, Marwa M. Abu-Serie, Luis R. Domingo, Sajda Ashraf, Zaheer Ul-Haq, Mohamed S. Nafie, Mohamed Teleb
Publikováno v:
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 38, Iss 1 (2023)
Despite the crucial role of CDK2 in tumorigenesis, few inhibitors reached clinical trials for managing lung cancer, the leading cause of cancer death. Herein, we report combinatorial stereoselective synthesis of rationally designed spiroindeno[1,2-b]
Externí odkaz:
https://doaj.org/article/ce8cbb620b7c4ea4995687ba3b35df5e
Autor:
Luis R. Domingo, Mar Ríos-Gutiérrez
Publikováno v:
Molecules, Vol 29, Iss 8, p 1870 (2024)
The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels–Al
Externí odkaz:
https://doaj.org/article/29e78d7b99ec4807891cec8786c65c59
Publikováno v:
Molecules, Vol 28, Iss 24, p 8152 (2023)
The molecular mechanism of the [3+2] cycloaddition reactions between aryl azides and ethyl propiolate was evaluated in the framework of the Molecular Electron Density Theory. It was found that independently of the nature of the substituent within the
Externí odkaz:
https://doaj.org/article/a6596f88cb5641d0ac8dd976c4266d2c
Publikováno v:
Chemistry, Vol 4, Iss 3, Pp 735-752 (2022)
The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory. The Electron Localization Function (ELF) analysis of the electronic structure of tropone and Cp charact
Externí odkaz:
https://doaj.org/article/1895b6e5c04242d094554ebab9c5d45b
Publikováno v:
Organics, Vol 3, Iss 2, Pp 122-136 (2022)
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topological ana
Externí odkaz:
https://doaj.org/article/6380159349a74fed88dc4513094bef50
Autor:
Agnieszka Fryźlewicz, Aleksandra Olszewska, Karolina Zawadzińska, Przemysław Woliński, Karolina Kula, Agnieszka Kącka-Zych, Agnieszka Łapczuk-Krygier, Radomir Jasiński
Publikováno v:
Organics, Vol 3, Iss 1, Pp 59-76 (2022)
We investigated the reactivity of different substituted nitrylimine-type three atom components (TACs) in [3+2] cycloaddition (32CAs) reactions with electrophilically activated nitroethenes within molecular electron density theory (MEDT). In parallel
Externí odkaz:
https://doaj.org/article/906316ae24e64bcfb475ad4177bb0eb8
Autor:
Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, M. Ali, Mezna Saleh Altowyan, Mar Ríos-Gutiérrez, Sammer Yousuf, Assem Barakat
Publikováno v:
Molecules, Vol 28, Iss 19, p 6976 (2023)
A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved.
Externí odkaz:
https://doaj.org/article/b2fa485cb2344e74b1ac941ebcbb452d