FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2399446988> ?p ?o ?g. }

• W2399446988 endingPage "6984" @default.
• W2399446988 startingPage "6974" @default.
• W2399446988 abstract "The results of harmonic and anharmonic frequency calculations on a guanine−cytosine complex with an enolic structure (a tautomeric form with cytosine in the enol form and with a hydrogen at the 7-position on guanine) are presented and compared to gas-phase IR−UV double resonance spectral data. Harmonic frequencies were obtained at the RI-MP2/cc-pVDZ, RI-MP2/TZVPP, and semiempirical PM3 levels of electronic structure theory. Anharmonic frequencies were obtained by the CC-VSCF method with improved PM3 potential surfaces; the improved PM3 potential surfaces are obtained from standard PM3 theory by coordinate scaling such that the improved PM3 harmonic frequencies are the same as those computed at the RI-MP2/cc-pVDZ level. Comparison of the data with experimental results indicates that the average absolute percentage deviation for the methods is 2.6% for harmonic RI-MP2/cc-pVDZ (3.0% with the inclusion of a 0.956 scaling factor that compensates for anharmonicity), 2.5% for harmonic RI-MP2/TZVPP (2.9% with a 0.956 anharmonicity factor included), and 2.3% for adapted PM3 CC-VSCF; the empirical scaling factor for the ab initio harmonic calculations improves the stretching frequencies but decreases the accuracy of the other mode frequencies. The agreement with experiment supports the adequacy of the improved PM3 potentials for describing the anharmonic force field of the G· · ·C base pair in the spectroscopically probed region. These results may be useful for the prediction of the pathways of vibrational energy flow upon excitation of this system. The anharmonic calculations indicate that anharmonicity along single mode coordinates can be significant for simple stretching modes. For several other cases, coupling between different vibrational modes provides the main contribution to anharmonicity. Examples of strongly anharmonically coupled modes are the symmetric stretch and group torsion of the hydrogen-bonded NH2 group on guanine, the OH stretch and torsion of the enol group on cytosine, and the NH stretch and NH out-of-plane bend of the non-hydrogen-bonded NH group on guanine." @default.
• W2399446988 created "2016-06-24" @default.
• W2399446988 creator A5004097152 @default.
• W2399446988 creator A5011578730 @default.
• W2399446988 creator A5012381676 @default.
• W2399446988 creator A5025457868 @default.
• W2399446988 creator A5048779376 @default.
• W2399446988 creator A5083649334 @default.
• W2399446988 creator A5082564730 @default.
• W2399446988 date "2005-07-14" @default.
• W2399446988 modified "2023-10-05" @default.
• W2399446988 title "Vibrational Spectroscopy of the G· · ·C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings" @default.
• W2399446988 cites W1912851049 @default.
• W2399446988 cites W1966016820 @default.
• W2399446988 cites W1969408236 @default.
• W2399446988 cites W1978080449 @default.
• W2399446988 cites W1979206729 @default.
• W2399446988 cites W1979268911 @default.
• W2399446988 cites W1982132588 @default.
• W2399446988 cites W1999357083 @default.
• W2399446988 cites W2001502468 @default.
• W2399446988 cites W2009207953 @default.
• W2399446988 cites W2012012348 @default.
• W2399446988 cites W2015325351 @default.
• W2399446988 cites W2018061112 @default.
• W2399446988 cites W2022889126 @default.
• W2399446988 cites W2022950330 @default.
• W2399446988 cites W2023355684 @default.
• W2399446988 cites W2024624317 @default.
• W2399446988 cites W2026906960 @default.
• W2399446988 cites W2028022118 @default.
• W2399446988 cites W2035179065 @default.
• W2399446988 cites W2039343516 @default.
• W2399446988 cites W2040943627 @default.
• W2399446988 cites W2049196621 @default.
• W2399446988 cites W2051142887 @default.
• W2399446988 cites W2064670646 @default.
• W2399446988 cites W2073162847 @default.
• W2399446988 cites W2075557338 @default.
• W2399446988 cites W2078145822 @default.
• W2399446988 cites W2082013040 @default.
• W2399446988 cites W2082037815 @default.
• W2399446988 cites W2082691688 @default.
• W2399446988 cites W2087310180 @default.
• W2399446988 cites W2088423054 @default.
• W2399446988 cites W2091711151 @default.
• W2399446988 cites W2098573700 @default.
• W2399446988 cites W2108951293 @default.
• W2399446988 cites W2117208578 @default.
• W2399446988 cites W2127852553 @default.
• W2399446988 cites W2136976054 @default.
• W2399446988 cites W2160665666 @default.
• W2399446988 cites W2616798345 @default.
• W2399446988 cites W4231877325 @default.
• W2399446988 cites W4242162851 @default.
• W2399446988 doi "https://doi.org/10.1021/jp051767m" @default.
• W2399446988 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16834057" @default.
• W2399446988 hasPublicationYear "2005" @default.
• W2399446988 type Work @default.
• W2399446988 sameAs 2399446988 @default.
• W2399446988 citedByCount "89" @default.
• W2399446988 countsByYear W23994469882012 @default.
• W2399446988 countsByYear W23994469882013 @default.
• W2399446988 countsByYear W23994469882014 @default.
• W2399446988 countsByYear W23994469882015 @default.
• W2399446988 countsByYear W23994469882016 @default.
• W2399446988 countsByYear W23994469882017 @default.
• W2399446988 countsByYear W23994469882018 @default.
• W2399446988 countsByYear W23994469882019 @default.
• W2399446988 countsByYear W23994469882020 @default.
• W2399446988 countsByYear W23994469882021 @default.
• W2399446988 countsByYear W23994469882023 @default.
• W2399446988 crossrefType "journal-article" @default.
• W2399446988 hasAuthorship W2399446988A5004097152 @default.
• W2399446988 hasAuthorship W2399446988A5011578730 @default.
• W2399446988 hasAuthorship W2399446988A5012381676 @default.
• W2399446988 hasAuthorship W2399446988A5025457868 @default.
• W2399446988 hasAuthorship W2399446988A5048779376 @default.
• W2399446988 hasAuthorship W2399446988A5082564730 @default.
• W2399446988 hasAuthorship W2399446988A5083649334 @default.
• W2399446988 hasConcept C104317684 @default.
• W2399446988 hasConcept C121332964 @default.
• W2399446988 hasConcept C127934551 @default.
• W2399446988 hasConcept C147597530 @default.
• W2399446988 hasConcept C147724859 @default.
• W2399446988 hasConcept C178790620 @default.
• W2399446988 hasConcept C184779094 @default.
• W2399446988 hasConcept C185592680 @default.
• W2399446988 hasConcept C2524010 @default.
• W2399446988 hasConcept C2778301229 @default.
• W2399446988 hasConcept C2781442258 @default.
• W2399446988 hasConcept C32891209 @default.
• W2399446988 hasConcept C33923547 @default.
• W2399446988 hasConcept C38615331 @default.
• W2399446988 hasConcept C40934718 @default.
• W2399446988 hasConcept C41999313 @default.
• W2399446988 hasConcept C4839761 @default.
• W2399446988 hasConcept C512185932 @default.

• next