Molecular structure, spectral characteristics, and nonlinear optical properties of labetalol: an experimental and computational investigation

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dc.contributor.authorCinar, Mehmet
dc.contributor.authorCan, Sumeyra
dc.date.accessioned2026-09-01T15:53:09Z
dc.date.available2026-09-01T15:53:09Z
dc.date.issued2026
dc.departmentBayburt Üniversitesi
dc.description.abstractLabetalol is an antihypertensive agent that possesses both alpha- and beta-adrenergic blocking properties. This characteristic allows for its clinical use in both chronic hypertension and hypertensive emergencies. In this study, the FT-IR, FT-Raman, 1 H, 13 C, and DEPT-135 NMR spectra of labetalol hydrochloride (Labetalol HCl) were recorded and examined. Furthermore, the pharmacologically active (R, R) stereoisomer of labetalol was theoretically investigated using the B3LYP functional and the 6-311++G(d, p) basis set. The theoretically determined ground-state geometry of the molecule showed excellent agreement with experimental data reported in the literature. Using the obtained optimized structure, the vibrational spectra of the molecule were simulated, and the vibrational modes were assigned by evaluating them together with the experimental data. Nuclear Magnetic Resonance (NMR) analysis of the molecule was performed considering experimentally recorded values and calculations for gas phase, DMSO, and chloroform solvent environments, and the chemical shift values for each H and C atom were determined. Using Time-Dependent Density Functional Theory (TD-DFT) and Solvation Model based on Density (SMD) approaches, the UV-Vis spectra of the molecule were obtained in the gas phase and in four different solvent environments (ethanol, methanol, DMSO, and water). To better understand the electronic properties of the molecule, Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential Surface (MEPS), Hirshfeld surface analysis, Mulliken and Hirshfeld charge distributions, and Density States (DoS) analyses were performed. In addition, the non-linear optical (NLO) properties of the molecule were theoretically calculated, and the results showed that the molecule could be a promising NLO candidate.
dc.description.sponsorshipBayburt University -- Open access funding provided by the Scientific and Technological Research Council of Turkiye (TUB & Idot;TAK).
dc.identifier.doi10.1007/s13738-026-03480-4
dc.identifier.issn1735-207X
dc.identifier.issn1735-2428
dc.identifier.issue7
dc.identifier.scopus2-s2.0-105041624215
dc.identifier.scopusqualityQ2
dc.identifier.urihttp://dx.doi.org/10.1007/s13738-026-03480-4
dc.identifier.urihttps://hdl.handle.net/20.500.12403/8545
dc.identifier.volume23
dc.identifier.wosWOS:001791255100002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of the Iranian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20260820
dc.subjectLabetalol
dc.subjectB3Lyp
dc.subjectDft
dc.subjectSpectroscopy
dc.subjectNon-Linear Optics
dc.titleMolecular structure, spectral characteristics, and nonlinear optical properties of labetalol: an experimental and computational investigation
dc.typeArticle

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