Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
[ X ]
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions with significant stabilization energy. Ab-initio molecular dynamics reveals the kinetic and thermodynamic stability of present compound at room temperature. The excellent nonlinear optical properties and reactivity is revealed by its remarkable hyperpolarizability value.
Açıklama
Anahtar Kelimeler
1-Oxo-hexahydroxanthenes, Crystal structure, Supramolecular assembly, Hirshfeld surface analysis, QTAIM
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1321
