FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2074987389> ?p ?o ?g. }

• W2074987389 endingPage "32" @default.
• W2074987389 startingPage "23" @default.
• W2074987389 abstract "Conventional ab initio (RHF) and DFT-B3LYP level calculations in conjunction with a variety of basis sets have been used to investigate the variations in the bond lengths, dipole moment, rotational constant, quadruple coupling constants, infrared frequencies, IR intensities and rotational invariants of BrCCCN. Satisfactory agreements between the B3LYP and experimental values were found for bond lengths, rotational constant, dipole moment and all other parameters. All the calculated bond lengths are in good agreement with each other for a given method having the average standard deviations varying between ±0.005 Å at the B3LYP level. Harmonic vibrational frequencies obtained from the B3LYP calculations show good agreement with the available experimental data. The global atomic polar tensor charges, used for interpreting the IR intensities, of all the atoms of BrCCCN have been calculated at the RHF and B3LYP levels in conjunction with the 6-311g(d) and 6-311++g(d,p) basis sets. Linear regression analysis between calculated and experimental infrared frequencies as well as between IR intensities in a series of 15 similar type of nitrile compounds have been achieved at the B3LYP/6-311++g(d,p) level and gives linear regression coefficients 0.983 and 0.970 respectively. Finally, a number of linear relations were found between r(CN) bond lengths and GAPT charges, and GAPT charges on CHELPG and MK charges at the nitrogen atom for these molecules and proved to be producing satisfactory results at the B3LYP/6-311++g(d,p) level of calculations." @default.
• W2074987389 created "2016-06-24" @default.
• W2074987389 creator A5019675104 @default.
• W2074987389 creator A5051428378 @default.
• W2074987389 date "2005-10-01" @default.
• W2074987389 modified "2023-10-17" @default.
• W2074987389 title "An ab initio (RHF) and DFT-B3LYP level spectroscopic studies of BrCCCN and the analysis of atomic polar tensors" @default.
• W2074987389 cites W1608030121 @default.
• W2074987389 cites W1650728208 @default.
• W2074987389 cites W1964633559 @default.
• W2074987389 cites W1965882728 @default.
• W2074987389 cites W1967223011 @default.
• W2074987389 cites W1968492774 @default.
• W2074987389 cites W1969960852 @default.
• W2074987389 cites W1970292201 @default.
• W2074987389 cites W1974721840 @default.
• W2074987389 cites W1976817234 @default.
• W2074987389 cites W1976834301 @default.
• W2074987389 cites W1977243381 @default.
• W2074987389 cites W1979264137 @default.
• W2074987389 cites W1980617928 @default.
• W2074987389 cites W1987115053 @default.
• W2074987389 cites W1994807189 @default.
• W2074987389 cites W1994897338 @default.
• W2074987389 cites W2001299496 @default.
• W2074987389 cites W2016153395 @default.
• W2074987389 cites W2016256840 @default.
• W2074987389 cites W2019112294 @default.
• W2074987389 cites W2027248110 @default.
• W2074987389 cites W2037609565 @default.
• W2074987389 cites W2046208876 @default.
• W2074987389 cites W2046465449 @default.
• W2074987389 cites W2048492054 @default.
• W2074987389 cites W2051952834 @default.
• W2074987389 cites W2053888493 @default.
• W2074987389 cites W2057815662 @default.
• W2074987389 cites W2058210956 @default.
• W2074987389 cites W2061034338 @default.
• W2074987389 cites W2062954178 @default.
• W2074987389 cites W2065628439 @default.
• W2074987389 cites W2066279920 @default.
• W2074987389 cites W2070220190 @default.
• W2074987389 cites W2079412895 @default.
• W2074987389 cites W2080085407 @default.
• W2074987389 cites W2081565536 @default.
• W2074987389 cites W2094596143 @default.
• W2074987389 cites W2117894566 @default.
• W2074987389 cites W2129579634 @default.
• W2074987389 cites W2143981217 @default.
• W2074987389 cites W2171362371 @default.
• W2074987389 cites W4229845152 @default.
• W2074987389 cites W4247809234 @default.
• W2074987389 cites W4248848471 @default.
• W2074987389 doi "https://doi.org/10.1016/j.theochem.2004.12.050" @default.
• W2074987389 hasPublicationYear "2005" @default.
• W2074987389 type Work @default.
• W2074987389 sameAs 2074987389 @default.
• W2074987389 citedByCount "5" @default.
• W2074987389 countsByYear W20749873892012 @default.
• W2074987389 countsByYear W20749873892016 @default.
• W2074987389 crossrefType "journal-article" @default.
• W2074987389 hasAuthorship W2074987389A5019675104 @default.
• W2074987389 hasAuthorship W2074987389A5051428378 @default.
• W2074987389 hasConcept C121332964 @default.
• W2074987389 hasConcept C147597530 @default.
• W2074987389 hasConcept C152365726 @default.
• W2074987389 hasConcept C155281189 @default.
• W2074987389 hasConcept C155860418 @default.
• W2074987389 hasConcept C173523689 @default.
• W2074987389 hasConcept C178790620 @default.
• W2074987389 hasConcept C183276030 @default.
• W2074987389 hasConcept C183971685 @default.
• W2074987389 hasConcept C184779094 @default.
• W2074987389 hasConcept C185592680 @default.
• W2074987389 hasConcept C193547582 @default.
• W2074987389 hasConcept C2524010 @default.
• W2074987389 hasConcept C2781442258 @default.
• W2074987389 hasConcept C32909587 @default.
• W2074987389 hasConcept C33923547 @default.
• W2074987389 hasConcept C41999313 @default.
• W2074987389 hasConcept C62520636 @default.
• W2074987389 hasConcept C65956243 @default.
• W2074987389 hasConceptScore W2074987389C121332964 @default.
• W2074987389 hasConceptScore W2074987389C147597530 @default.
• W2074987389 hasConceptScore W2074987389C152365726 @default.
• W2074987389 hasConceptScore W2074987389C155281189 @default.
• W2074987389 hasConceptScore W2074987389C155860418 @default.
• W2074987389 hasConceptScore W2074987389C173523689 @default.
• W2074987389 hasConceptScore W2074987389C178790620 @default.
• W2074987389 hasConceptScore W2074987389C183276030 @default.
• W2074987389 hasConceptScore W2074987389C183971685 @default.
• W2074987389 hasConceptScore W2074987389C184779094 @default.
• W2074987389 hasConceptScore W2074987389C185592680 @default.
• W2074987389 hasConceptScore W2074987389C193547582 @default.
• W2074987389 hasConceptScore W2074987389C2524010 @default.
• W2074987389 hasConceptScore W2074987389C2781442258 @default.
• W2074987389 hasConceptScore W2074987389C32909587 @default.
• W2074987389 hasConceptScore W2074987389C33923547 @default.

• next