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267449 occurrences (No.100 in the rank) during 5 years in the PubMed. [no cache] 500 found

183) The conformational stabilities have been predicted from ab initio calculations by utilizing several different basis sets up to aug-cc-pVTZ from both MP2(full) and density functional theory calculations by the B3LYP method.

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PMID:24480667 DOI:10.1016/j.saa.2013.12.078

2015 Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

* Microwave, structural, conformational, vibrational studies and ab initio calculations of isocyanocyclopentane.

- The infrared and Raman spectra (3200-50 cm(-1)) of the gas, liquid or solution, and solid have been recorded of isocyanocyclopentane, c-C5H9NC. FT-microwave studies have also been carried out and 23 transitions were recorded for the envelope-axial (Ax) conformer. Variable temperature (-65 to -100 °C) studies of the infrared spectra (3200-400 cm(-1)) dissolved in liquid xenon have been carried out. From these data, both the Ax and envelope-equatorial (Eq) conformers have been identified and their relative stabilities obtained. The enthalpy difference has been determined to be 102±10 cm(-1) (1.21±0.11 kJ mol(-1)) with the Ax conformer the more stable form. The percentage of the Eq conformer is estimated to be 38±1% at ambient temperature. The conformational stabilities have been predicted from ab initio calculations by utilizing several different basis sets up to aug-cc-pVTZ from both MP2(full) and density functional theory calculations by the B3LYP method. Vibrational assignments have been made for the observed bands for both conformers with initial predictions by MP2(full)/6-31G(d) ab initio calculations to obtain harmonic force constants, wavenumbers, infrared intensities, Raman activities and depolarization ratios for both conformers. The structural parameter values for the Ax form are; for the heavy atom distances (Å): C≡N = 1.176 (3); Cα-N=1.432 (3); Cα-Cβ,Cβ'=1.534 (3); Cβ-Cγ,Cγ'=1.542 (3); Cγ-Cγ'=1.554 (3) and angles (°):∠Cα-N≡C=177.8 (5); ∠CβCα-N=110.4 (5); <CβCαCβ' = 102.9 (5); ∠CαCβCγ=103.6 (5); <CβCγCγ' = 105.9 (5). The results are discussed and compared to the corresponding properties of some related molecules.

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(1)50 magnetic	(18)4 gastrointestinal	(35)3 integration	(52)2 connections
(2)38 connectivity	(19)4 outcome	(36)3 interactions	(53)2 differentiation
(3)29 and	(20)4 outcomes	(37)3 movement	(54)2 domains
(4)8 limitations	(21)4 relationships	(38)3 single	(55)2 endurance
(5)7 network	(22)4 unit	(39)3 status	(56)2 health
(6)7 recovery	(23)3 Assessment	(40)3 status,	(57)2 imaging
(7)7 role	(24)3 MRI	(41)3 studies	(58)2 impact
(8)6 changes	(25)3 Well-Being	(42)2 CD133	(59)2 integrity
(9)6 results	(26)3 activation	(43)2 HL	(60)2 losses
(10)5 alterations	(27)3 brain	(44)2 ability	(61)2 networks
(11)5 limitation	(28)3 consequences	(45)2 activity	(62)2 neuronal
(12)5 neuroimaging	(29)3 coupling	(46)2 analyses	(63)2 organization
(13)5 properties	(30)3 decline	(47)2 as	(64)2 parameters
(14)5 theory	(31)3 deficits	(48)2 assays	(65)2 roles
(15)4 capacity	(32)3 differences	(49)2 assessment	(66)2 significance
(16)4 connectivity,	(33)3 impairment	(50)2 characteristics	(67)2 specialization
(17)4 foods	(34)3 improvement	(51)2 cognitive

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--- WordNet output for functional --- =>機能の, 関数の, 機能する, 機能上の, 実用的な, 機能的な Overview of adj functional The adj functional has 6 senses (first 2 from tagged texts) 1. (3) functional -- (designed for or capable of a particular function or use; "a style of writing in which every word is functional"; "functional architecture") 2. (1) functional -- (involving or affecting function rather than physiology; "functional deafness") 3. functional -- (relating to or based on function especially as opposed to structure; "the problem now is not a constitutional one; it is a functional one"; "delegates elected on a functional rather than a geographical basis") 4. functional, usable, useable, operable, operational -- (fit or ready for use or service; "the toaster was still functional even after being dropped"; "the lawnmower is a bit rusty but still usable"; "an operational aircraft"; "the dishwasher is now in working order") 5. functional -- (designed for or adapted to a function or use; "functional education selects knowledge that is concrete and usable rather than abstract and theoretical"; "functional architecture") 6. running, operative, functional, working -- ((of e.g. a machine) performing or capable of performing; "in running (or working) order"; "a functional set of brakes") --- WordNet end ---