Structure and nonlinear optical property analysis of l-Methioninium Oxalate: A DFT approach

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

“…Extensively, assorted thermochemistry features are listed in Table 4 for MTTHPC. The E LUMO∕HOMO offset is a precise index for electron carry via conduction domain (Sheela et al 2015;Verma et al 2021;Dwivedi, Kumar 2021). The MTTHPC has TDM (4.78 Debye) and a doublet spins that splits original FMOs into alpha(↑) and beta (↓) offsets with energies 2.44 and 1.28 eV, respectively.…”

Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives

“…In a comparable technique, compound 10 responds with chloroacetonitrile (17) to donate the corresponding 4-amino-5-cyano-N-cyclohexyl-2-(phenylamino)thiophene-3carboxamide (18) (Scheme 3). The IR spectrum of the latter product presented strong carbonyl absorption band at 1650 cm -1 , nitrile band at 2250 cm -1 and NH and NH2 band at 3428 and 3250 cm -1 , respectively.…”

“…Additionally, their carbonyl and the cyano functional groups help them to re-join with common reagents to form a diversity of heterocyclic compounds for instance, type-in thiophene [12], pyrazole [13], thiazole [14][15][16], 1,3-dithiazole, 1,3-dithiane [17], pyridine [18][19][20][21], chromene and coumarin derivatives [22,23]. Additionally, cyanoacetamide derivatives were exploited as animated precursors for the production of polycondensed N/O/S heterocyclic compounds [22][23][24].…”