A new dioxo-molybdenum(VI) complex [MoO(2)(L)(H(2)O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H(2)L) and MoO(2)(acac)(2). The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the UV-visible, FTIR, (1)H NMR and (13)C NMR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TDDFT) method is used to calculate the electronic transitions of the complex. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR shielding tensors computed at the B3LYP/DGDZVP level of theory is in agreement with experimental (1)H NMR spectra. However, the (13)C NMR shielding tensors computed at the B3LYP level, employing a combined basis set of DGDZVP for Mo and 6-31+G(2df,p) for other atoms, are in better agreement with experimental (13)C NMR spectra. The electronic transitions calculated at the B3LYP/DGDZVP level by using TD-DFT method is in accordance with the observed UV-visible spectrum of the compound.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2012.04.026 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Discovery of Isograndidentatin D, a Novel Phenolic Glycoside, and Anti- Phenolics from Twigs.
Plants (Basel)
December 2024
School of Pharmacy, Sungkyunkwan University, Suwon 16419, Republic of Korea.
Anderss (Salicaceae), commonly referred to as Korean willow, is native to East Asia, particularly Korea and China, and it has been used in traditional Korean folk medicine for its potent anti-inflammatory, analgesic, and antioxidant properties. In our ongoing research efforts to discover biologically new natural products, phytochemical analysis on an ethanolic extract of twigs yielded the isolation and identification of ten phenolic compounds (-), including a newly discovered phenolic glycoside () named isograndidentatin D, isolated via HPLC purification. The structure of compound was determined through extensive 1D and 2D NMR spectral data analysis and high-resolution electrospray ionization mass spectrometry (HR-ESIMS).
View Article and Find Full Text PDFA Simple and Rapid "Turn-On" Fluorescent Probe Based on Binuclear Schiff Base for Zn and Its Application in Cell Imaging and Test Strips.
Molecules
December 2024
High & New Technology Research Center of Henan Academy of Sciences, No. 56 Hongzhuan Road, Zhengzhou 450002, China.
A series of colorful binuclear Schiff bases derived from the different diamine bridges including 1,2- ethylenediamine (bis-Et-SA, bis-Et-4-NEt, bis-Et-5-NO, bis-Et-Naph), 1,2-phenylenediamine (bis-Ph-SA, bis-Ph-4-NEt, bis-Ph-5-NO, bis-Ph-Naph), dicyano-1,2-ethenediamine (bis-CN-SA, bis-CN-4-NEt, bis-CN-5-NO, bis-CN-Naph) have been designed and prepared. The optical properties of these binuclear Schiff base ligands were fully determined by UV-Vis absorption spectroscopy, fluorescence emission spectroscopy, and time-dependent-density functional theory (TD-DFT) calculations. The inclusion of D-A systems and/or π-extended systems in these binuclear Schiff base ligands not only enables adjustable RGB light absorption and emission spectra (300~700 nm) but also yields high fluorescence quantum efficiencies of up to 0.
View Article and Find Full Text PDFInvestigation of Host-Guest Interactions in 2-Ureido-4-ferrocenylpyrimidine Derivatives.
Int J Mol Sci
December 2024
Research Group of Organic Synthesis and Catalysis, University of Pannonia, Egyetem u. 10, 8200 Veszprém, Hungary.
In the present study, synthesis, conformational behavior, host-guest complex formation, and electrochemical properties of novel 6-substituted-2-ureido-4-ferrocenylpyrimidines were explored. A comprehensive NMR spectroscopic investigation was carried out to confirm the structure and conformational equilibrium of the ureidopyrimidines through studying the temperature- and concentration dependence of NMR spectra. Low-temperature NMR measurements were used to clarify structural changes inflicted by a 2,6-diaminopyridine guest.
View Article and Find Full Text PDFThree novel quinoline alkaloids from Tetradium glabrifolium and their antibacterial activities.
Chem Biodivers
January 2025
Guizhou Medical University, State Key Laboratory of Functions and Applications of Medicinal Plants, , 550014, 436831, Guiyang, CHINA.
Three novel quinoline alkaloids, tetradiunitiside A (1), tetradiunitiside B (2), glycohaplopine-6-O-α-L-rhamnopyranoside (3), along with eight known ones (4-11) were isolated from the fruits of Tetradium glabrifolium. Their structures were inferred by IR, 1D NMR and 2D NMR and HR-ESI-MS spectra. All the isolated compounds were evaluated for the antibacterial activities.
View Article and Find Full Text PDFAlkaloids and lignans isolated from Alisma orientale exhibit anti-pulmonary fibrosis activities by modulating an apoptotic signaling pathway.
Phytochemistry
January 2025
School of Pharmacy, Henan University of Chinese Medicine, Zhengzhou 450046, P.R. China; The Engineering and Technology Center for Chinese Medicine Development of Henan Province, Zhengzhou 450046, P. R. China; Collaborative Innovation Center for Chinese Medicine and Respiratory Diseases by Henan Province and Ministry of Education of China. Zhengzhou 450046, P.R. China. Electronic address:
From the tuber of Alisma orientale (Sam.) Juzep. (Alismataceae), twenty-four compounds were isolated, including six (1, 2, 3, 10, 14, and 17) that were not yet characterized.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!