Recently I am researching about DENSITY-FUNCTIONAL THERMOCHEMISTRY; INTERMOLECULAR INTERACTIONS; PROMOTED SYNTHESIS; SULFURIC-ACID; EFFICIENT; DERIVATIVES; 1,8-DIOXO-OCTAHYDROXANTHENES; ALDEHYDES, Saw an article supported by the . Application In Synthesis of 4-Methoxybenzaldehyde. Published in ELSEVIER in AMSTERDAM ,Authors: Shashi, R; Begum, NS; Panday, AK. The CAS is 123-11-5. Through research, I have a further understanding and discovery of 4-Methoxybenzaldehyde
A highly versatile and efficient ultrasound promoted synthesis of xanthenedione derivatives is achieved through condensation of dimedone with various aromatic aldehydes using boric acid as catalyst in ethanol-water medium. The advantages of this method being, mild reaction conditions, short reaction time, easy work-up, purification of products by non-chromatographic methods and additionally this method provides excellent yields. Two of the Xanthendiones derivatives 3a and 3b gave good crystals on recrystallization and their molecular structures were confirmed by crystallographic studies. The molecules in the crystal lattice are held together by weak intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot N interactions. Further insights into these interactions using Hirshfeld surface analysis and DFT/B3LYP studies show that in compound 3a H center dot center dot center dot H (54.7%), O center dot center dot center dot H (18.3%) and in 3b H center dot center dot center dot H (53.7%), O center dot center dot center dot H (17.6%) are the major contributors to the intermolecular interactions which stabilize the crystal structures. In order to determine molecular electrical transport properties, we studied the energy difference between Highest Occupied, HOMO, and Lowest Unoccupied, LUMO orbitals and the HOMO and LUMO energy gap for compounds 3a and 3b was found to be 3.9261 eV and 4.6436 eV respectively. The 2D fingerprint plot provided percentage contribution of each individual atom-to-atom interactions. The Mulliken atomic charges and molecular electrostatic potential on molecular van der Waals surface were calculated to know the electrophilic and nucleophilic regions of the molecular surface. (C) 2020 Elsevier B.V. All rights reserved.
Application In Synthesis of 4-Methoxybenzaldehyde. About 4-Methoxybenzaldehyde, If you have any questions, you can contact Shashi, R; Begum, NS; Panday, AK or concate me.
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles