Cooperative Noncovalent Interactions Controlling Amine-Catalyzed Aldol Reaction Pathways Catalyzed by the Bifunctional Amino Quaternary Phosphonium Ion.

Autor: Sugunan A; School of Chemistry, Indian Institute of Science Education and Research, Thiruvananthapuram 695551, Kerala, India., Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India., Suresh CH; Srinivasa Ramanujan Institute for Basic Sciences, KSCSTE, Kottayam 686501, Kerala, India., Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India., Rajendar G; School of Chemistry, Indian Institute of Science Education and Research, Thiruvananthapuram 695551, Kerala, India.

Publikováno v: The Journal of organic chemistry [J Org Chem] 2024 Oct 18; Vol. 89 (20), pp. 14851-14863. Date of Electronic Publication: 2024 Sep 29.

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.

Autor: Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India., Khire SS; RIKEN Center for Computational Science, Kobe, Japan., Gadre SR; Department of Scientific Computing, Modelling & Simulation, Savitribai Phule Pune University, Pune, India.; Department of Chemistry, Savitribai Phule Pune University, Pune, India., Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Feb 15; Vol. 45 (5), pp. 274-283. Date of Electronic Publication: 2023 Oct 04.

On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters.

Autor: Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India., Gadre SR; Department of Scientific Computing, Modelling, and Simulation, Savitribai Phule Pune University, Pune 411007, India., Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2023 May 25; Vol. 127 (20), pp. 4394-4406. Date of Electronic Publication: 2023 May 15.

One-pot C-C, C-N, and C-S bond construction for synthesis of 3-sulfenylindoles directly from unactivated anilines involving dual palladium catalysis and mechanistic insights from DFT.

Autor: Rastogi SK; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in.; Academy of Scientific & Innovative Research (AcSIR), Ghaziabad, UP-201002, India., Singh R; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in.; Department of Chemistry, Gaya College, Gaya, Bihar-823001, India., Kumar S; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in.; Academy of Scientific & Innovative Research (AcSIR), Ghaziabad, UP-201002, India., Mishra AK; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in., Ahirwar MB; Department of Chemistry, Dr Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India., Deshmukh MM; Department of Chemistry, Dr Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India., Sinha AK; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in.; Academy of Scientific & Innovative Research (AcSIR), Ghaziabad, UP-201002, India.; Ranchi University, Ranchi, Jharkhand-834001, India., Kumar R; Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031, UP, India. ravindra.kumar1@cdri.res.in.; Academy of Scientific & Innovative Research (AcSIR), Ghaziabad, UP-201002, India.

Publikováno v: Organic & biomolecular chemistry [Org Biomol Chem] 2023 Jan 25; Vol. 21 (4), pp. 838-845. Date of Electronic Publication: 2023 Jan 25.

Energetic Ordering of Hydrogen Bond Strengths in Methanol-Water Clusters: Insights via Molecular Tailoring Approach.

Autor: Patkar D; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, A Central University), Sagar, 470003, India., Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, A Central University), Sagar, 470003, India., Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, A Central University), Sagar, 470003, India.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2022 May 18; Vol. 23 (10), pp. e202200143. Date of Electronic Publication: 2022 Apr 05.