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oai:figshare.com:article/34018689 2026-09-29T00:03:46Z category_1 category_4 category_146 category_915 category_7 category_14 category_16 category_272 category_873 category_734 category_134 portal_63 item_type_6 month_year_09_2026

Synthesis and Photophysical Properties of Novel 1H-Indazole-3-carbohydrazides: Computational and Crystallographic Insights Karthik N M (719926) Vijayaparthasarathi Vijayakumar (7233263) Biophysics Biochemistry Space Science Physical Sciences not elsewhere classified Medicine Molecular Biology Physiology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Virology various carboxylic acids theoretical spectral profiles ray diffraction data highly robust foundation future advanced structural electron density distributions density functional theory computational dataset establishes 13 </ sup 1 </ sup novel indazole derivatives novel 1h functional investigations representative compounds photophysical properties integrated experimental hrms analyses diverse series crystallographic insights crystal x chemical structures calculations elucidated 135 nmr A diverse series of novel indazole derivatives were successfully synthesized via acid–amine coupling reactions with various carboxylic acids. Their chemical structures were comprehensively validated using advanced spectroscopic techniques, including ¹H, ¹³C, and DEPT-135 NMR, FT-IR, and HRMS analyses. Single-crystal X-ray diffraction data for representative compounds, combined with detailed Hirshfeld surface analysis, effectively mapped critical intermolecular interactions within crystal packing. Additionally, density functional theory (DFT) calculations elucidated the theoretical spectral profiles, frontier molecular orbital energy gaps, and electron density distributions. This integrated experimental and computational dataset establishes a highly robust foundation for future advanced structural and functional investigations of these systems. 2026-09-28T00:00:00Z Text Journal contribution 10.1021/acsomega.6c07492.s001 https://figshare.com/articles/journal_contribution/Synthesis_and_Photophysical_Properties_of_Novel_1H-Indazole-3-carbohydrazides_Computational_and_Crystallographic_Insights/34018689 CC BY-NC 4.0