Etude computationnelle de la 5-(4-méthoxyphényl)-1,3,4-oxadiazol-2-amine
Imported Edition - Ships in 18-21 Days
Free Shipping in India on orders above Rs. 500
Imported Edition - Ships in 18-21 Days
Free Shipping in India on orders above Rs. 500
Le spectre exp�rimental FT-Raman et FT-IR, UV-Visible et de fluorescence de la 5-(4-m�thoxyph�nyl)-1,3,4-oxadiazol-2-amine (MPODA) a �t� enregistr�. En utilisant la th�orie de la fonction de densit� (DFT), les param�tres chimiques quantiques tels que les param�tres g�om�triques les plus optimis�s, les fr�quences vibratoires, les orbitales HOMO et LUMO avec leur �cart �nerg�tique, le potentiel d'ionisation (I), l'affinit� �lectronique (A), la duret� (η), la douceur (σ), la r�activit� chimique et l'analyse NBO ont �t� d�termin�s pour comprendre le transfert de charge et la r�sonance de la densit� �lectronique � l'int�rieur de la mol�cule. Les assignations vibrationnelles obtenues th�oriquement sont compar�es aux donn�es exp�rimentales. L'erreur quadratique moyenne obtenue est de 7,21 en utilisant le programme Molvib-x. En outre, la polarisabilit�, le moment dipolaire et la premi�re hyperpolarisabilit� de la mol�cule ont �t� enregistr�s et il a �t� observ� qu'il s'agit d'un bon mat�riau pour l'ONL. L'analyse thermodynamique et l'analyse de la population atomique de Mulliken ont �galement �t� effectu�es et les r�sultats sont rapport�s. En outre, des �tudes d'amarrage mol�culaire ont �t� r�alis�es contre le r�cepteur de la prot�ine anticanc�reuse in vitro EGFR (facteur de croissance �pidermique), et la valeur de l'affinit� de liaison est favorable, � savoir -7,52 kcal/mol.
• Author(s): Clear | James • Publisher: Penguin • Publisher Imprint: Penguin Random House • Subject: General Books
• Author(s): Jeff Kinney • Publisher: Penguin Random House Children's UK • Publisher Imprint: Penguin Random House Children's UK • BISAC: Comics & Graphic Novels - Humorous
• Author(s): Ichiro Kishimi • Publisher: GROVE ATLANTIC • Publisher Imprint: Allen & Unwin • BISAC: Personal Growth - SuccessIchiro Kishimi lives in Kyoto. He writes, lectures and teaches in psychiatric clinics as a certified counsellor and c...
View full details• Author(s): Chetan Bhagat • Publisher: HarperCollins Publishers India • Publisher Imprint: HarperCollins Publishers India • BISAC: GeneralFrom India's top-selling writer Chetan Bhagat comes a powerful new love story that will make you laugh, cry...
View full details• Author(s): Brianna Wiest • Publisher: Manjul Publishing • Publisher Imprint: Amaryllis • BISAC: Body Mind And SpiritThis is a book about self-sabotage. Why we do it, when we do it, and how to stop doing it—for good. Coexisting but conflicting n...
View full details• Author(s): Morgan Housel • Publisher: Pan Macmillan • Publisher Imprint: Pan Macmillan • BISAC: Finance - Wealth ManagementA third book from the International bestselling author of The Psychology of Money and Same as Ever, lessons on harnessing...
View full details• Author(s): Arundhati Roy• Publisher: PRH INDIA LOCAL PRINT• Publisher Imprint: Penguin Hamish Hamilton• BISAC: Literary FiguresArundhati Roy’s first work of memoir, this is a soaring account, both intimate and inspiring, of how the author became...
View full details• Author(s): Acharya Prashant • Publisher: HarperCollins Publishers India • Publisher Imprint: HarperCollins Publishers India • BISAC: GeneralIn a world where vagueness is mistaken for depth and obscurity passes for wisdom, Truth without Apology ...
View full details• Author(s): Sudha Murthy • Publisher: India Puffin • Publisher Imprint: India Puffin • BISAC: Short StoriesWho can resist a good story, especially when it's being told by Grandma? From her bag emerges tales of kings and cheats, monkeys and mic...
View full details• Author(s): Satoshi Yagisawa • Publisher: Bonnier Books Ltd • Publisher Imprint: Bonnier Books Ltd
• Author(s): Newport, Cal • Publisher: Little, Brown Book Group • Publisher Imprint: Piatkus
• Author(s): Shrijeet Shandilya • Publisher: Ebury Press • Publisher Imprint: Ebury Press • BISAC: Romance - GeneralIn the electric haze of college life, three friends are bound by laughter, late-night talks and unspoken promises. But when two of...
View full details• Author(s): Dan Brown • Publisher: Transworld Publishers Ltd • Publisher Imprint: Transworld Publishers Ltd • BISAC: Thrillers - EspionageDan Brown is the bestselling author of Digital Fortress, Deception Point, Angels and Demons, The Da Vinci C...
View full details• Author(s): Sudha Murty • Publisher: India Puffin • Publisher Imprint: India Puffin • BISAC: Action & Adventure - General
Rich Dad Poor Dad: What the Rich Teach Their Kids about Money That the Poor and Middle Class Do Not!
• Publisher: Penguin • Publisher Imprint: Penguin Random House • Subject: General Books • BISAC: Personal Finance - GeneralApril of 2022 marks a 25-year milestone for the personal finance classic Rich Dad Poor Dad that still ranks as the #1 Pers...
View full details• Author(s): Dale Carnegie | Napoleon Hill • Publisher: Fingerprint • Publisher Imprint: Fingerprint • Subject: General Books
• Author(s): Freida Mcfadden • Publisher: Penguin Select Print • Publisher Imprint: Penguin Select Publishing"Multi-Million Copy Bestselling Series •Now Being Made Into a Major Motion Picture Starring Sydney Sweeney and Amanda Seyfried #1 New Yor...
View full details• Author(s): Wonder House Books • Publisher: Wonder House Books • Publisher Imprint: Wonder House Books • BISAC: Comics & Graphic Novels - Fairy Tales, Folklore, Legends & MTimeless Wisdom, Talking Animals & Life Lessons for Young Min...
View full details• Author(s): Viktor E. Frankl • Publisher: Random House • Publisher Imprint: Random Hou • Subject: Medical, Nursing and Health Sciences
• Author(s): Madhavi Bharadwaj • Publisher: PRH India • Publisher Imprint: Penguin Ebury Press • BISAC: Parenting - MotherhoodWelcome to the wild, messy, wonderful world of parenting--where the nights are long, the diapers are explosive, and unso...
View full details• Author(s): Vir Das • Publisher: HarperCollins Publishers India • Publisher Imprint: HarperCollins Publishers India • BISAC: Entertainment & Performing ArtsComedian and actor Vir Das is beloved (by some, tolerated by others, blocked by a few...
View full details• Author(s): Eric Carle • Publisher: Penguin Books, Limited (UK) • Publisher Imprint: Penguin Books, Limited (UK) • BISAC: Animals - Butterflies, Moths & CaterpillarsEric Carle's The Very Hungry Caterpillar is a perennial favourite with child...
View full details• Author(s): Prajakta Koli • Publisher: Harper Fiction India • Publisher Imprint: Harper Fiction India • BISAC: Romance - ContemporaryWinner of the Amazon India Popular Choice Debut Book 2025 Award. From one of India's most-loved creators comes s...
View full details