FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2123238044> ?p ?o ?g. }

• W2123238044 endingPage "782" @default.
• W2123238044 startingPage "775" @default.
• W2123238044 abstract "The importance of including spin-orbit interactions for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory calculations with spin-orbit relativistic effective core potentials (SO-DFT). The vibrational frequencies and the molecular geometries obtained by SO-DFT calculations do not match with the experimental results as well as for other cations without significant relativistic effects. In this sense, the present data can be considered as a guideline in the development of the relativistic quantum chemical methods. The influence of spin-orbit effects on the bending frequency of the cation could well be recognized by comparing the experimental and calculated results for <TEX>$CH_2BrI$</TEX> and <TEX>$CH_2ClI$</TEX> cations. Spin-orbit effects on the geometries and vibrational frequencies of <TEX>$CH_2XI$</TEX> (X=F, Cl, Br, and I) neutral are negligible except that C-I bond lengths of haloiodomethane neutral is slightly increased by the inclusion of spin-orbit effects. The <TEX>$^2A^{prime}$</TEX> and <TEX>$^2A^{{prime}{prime}}$</TEX> states were found in the cations of haloiodomethanes and mix due to the spin-orbit interactions and generate two <TEX>$^2E_{1/2}$</TEX> fine-structure states. The geometries of <TEX>$CH_2XI^+$</TEX> (X=F and Cl) from SO-DFT calculations are roughly in the middle of two cation geometries from DFT calculations since two cation states of <TEX>$CH_2XI$</TEX> (X=F and Cl) from DFT calculations are energetically close enough to mix two cation states. The geometries of <TEX>$CH_2XI^+$</TEX> (X=Br and I) from SO-DFT calculations are close to that of the most stable cation from DFT calculations since two cation states of <TEX>$CH_2XI$</TEX>(X=Br and I) from DFT calculations are energetically well separated near the fine-structure state minimum." @default.
• W2123238044 created "2016-06-24" @default.
• W2123238044 creator A5020571430 @default.
• W2123238044 creator A5047148918 @default.
• W2123238044 creator A5085034456 @default.
• W2123238044 date "2014-03-20" @default.
• W2123238044 modified "2023-09-27" @default.
• W2123238044 title "Spin-orbit Effects on the Structure of Haloiodomethane Cations CH₂XI⁺(X=F, Cl, Br, and I)" @default.
• W2123238044 cites W1481889201 @default.
• W2123238044 cites W1504665535 @default.
• W2123238044 cites W1597684247 @default.
• W2123238044 cites W1964820302 @default.
• W2123238044 cites W1966987215 @default.
• W2123238044 cites W1971702788 @default.
• W2123238044 cites W1975091121 @default.
• W2123238044 cites W1976982621 @default.
• W2123238044 cites W1982933175 @default.
• W2123238044 cites W1992821525 @default.
• W2123238044 cites W1994189071 @default.
• W2123238044 cites W2000500972 @default.
• W2123238044 cites W2004799327 @default.
• W2123238044 cites W2008281743 @default.
• W2123238044 cites W2013154378 @default.
• W2123238044 cites W2017035976 @default.
• W2123238044 cites W2020205052 @default.
• W2123238044 cites W2023271753 @default.
• W2123238044 cites W2026031046 @default.
• W2123238044 cites W2030687437 @default.
• W2123238044 cites W2031914739 @default.
• W2123238044 cites W2038479854 @default.
• W2123238044 cites W2038533471 @default.
• W2123238044 cites W2040263463 @default.
• W2123238044 cites W2040402347 @default.
• W2123238044 cites W2041591938 @default.
• W2123238044 cites W2050670421 @default.
• W2123238044 cites W2055644887 @default.
• W2123238044 cites W2062230939 @default.
• W2123238044 cites W2065611146 @default.
• W2123238044 cites W2076738590 @default.
• W2123238044 cites W2085909685 @default.
• W2123238044 cites W2093168532 @default.
• W2123238044 cites W2097962293 @default.
• W2123238044 cites W2112920172 @default.
• W2123238044 cites W2126527832 @default.
• W2123238044 cites W2129123448 @default.
• W2123238044 cites W2143981217 @default.
• W2123238044 cites W2148284063 @default.
• W2123238044 cites W2149550170 @default.
• W2123238044 cites W2157883438 @default.
• W2123238044 cites W2322846223 @default.
• W2123238044 cites W2749619729 @default.
• W2123238044 cites W2988498132 @default.
• W2123238044 doi "https://doi.org/10.5012/bkcs.2014.35.3.775" @default.
• W2123238044 hasPublicationYear "2014" @default.
• W2123238044 type Work @default.
• W2123238044 sameAs 2123238044 @default.
• W2123238044 citedByCount "4" @default.
• W2123238044 countsByYear W21232380442017 @default.
• W2123238044 countsByYear W21232380442018 @default.
• W2123238044 countsByYear W21232380442019 @default.
• W2123238044 countsByYear W21232380442020 @default.
• W2123238044 crossrefType "journal-article" @default.
• W2123238044 hasAuthorship W2123238044A5020571430 @default.
• W2123238044 hasAuthorship W2123238044A5047148918 @default.
• W2123238044 hasAuthorship W2123238044A5085034456 @default.
• W2123238044 hasBestOaLocation W21232380441 @default.
• W2123238044 hasConcept C115624301 @default.
• W2123238044 hasConcept C121332964 @default.
• W2123238044 hasConcept C147597530 @default.
• W2123238044 hasConcept C152365726 @default.
• W2123238044 hasConcept C155860418 @default.
• W2123238044 hasConcept C178790620 @default.
• W2123238044 hasConcept C184779094 @default.
• W2123238044 hasConcept C185592680 @default.
• W2123238044 hasConcept C193547582 @default.
• W2123238044 hasConcept C24123453 @default.
• W2123238044 hasConcept C32909587 @default.
• W2123238044 hasConcept C42704618 @default.
• W2123238044 hasConcept C8010536 @default.
• W2123238044 hasConcept C81263218 @default.
• W2123238044 hasConcept C97355855 @default.
• W2123238044 hasConceptScore W2123238044C115624301 @default.
• W2123238044 hasConceptScore W2123238044C121332964 @default.
• W2123238044 hasConceptScore W2123238044C147597530 @default.
• W2123238044 hasConceptScore W2123238044C152365726 @default.
• W2123238044 hasConceptScore W2123238044C155860418 @default.
• W2123238044 hasConceptScore W2123238044C178790620 @default.
• W2123238044 hasConceptScore W2123238044C184779094 @default.
• W2123238044 hasConceptScore W2123238044C185592680 @default.
• W2123238044 hasConceptScore W2123238044C193547582 @default.
• W2123238044 hasConceptScore W2123238044C24123453 @default.
• W2123238044 hasConceptScore W2123238044C32909587 @default.
• W2123238044 hasConceptScore W2123238044C42704618 @default.
• W2123238044 hasConceptScore W2123238044C8010536 @default.
• W2123238044 hasConceptScore W2123238044C81263218 @default.
• W2123238044 hasConceptScore W2123238044C97355855 @default.
• W2123238044 hasIssue "3" @default.
• W2123238044 hasLocation W21232380441 @default.

• next