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CH3ON=O
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in cis-Methyl Nitrite
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Calculation of the 14N nqcc's in cis-methyl nitrite was made here on an rs molecular structure derived by Turner et al. [1].
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Calculated and experimental
nqcc's [2,3] are compared in Table 1. Structure parameters are
given in Table 2, centrifugal distortion constants in Table 3. In Table 1, subscripts
a,b,c refer to the principal axes of the inertia tensor; x,y,z to the
principal axes of the nqcc tensor. ETA = (Xxx - Xyy)/Xzz. Ø
(degrees) is the angle between its subscripted parameters. RMS is the root measn square
difference between calculated and experimental diagonal nqcc's. RSD
is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's. |
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Table 1. 14N nqcc's
in cis-Methyl Nitrite (MHz). Calculation was made on rs structure.
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Calc
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Expt [2]
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Expt. [3] |
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Xaa |
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1.408
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1.443(81)
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1.369(54) |
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Xbb |
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4.950
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4.874(76)
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4.961(62) |
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Xcc |
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3.542
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3.431(90)
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3.592(61) |
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|Xab| |
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2.770
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RMS |
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0.080 (2.5 %)
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0.037 (1.1 %)
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %)
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Xxx |
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2.446
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Xyy |
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3.542 |
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Xzz |
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5.988
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ETA |
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0.183
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Øz,a |
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69.46
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Øa,bi |
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51.03
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Øz,bi* |
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10.43
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* Angle between z-principal axis and bisector (bi) of the ON=O angle.
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Table 2. cis-Methyl Nitrite: Substitution, rs structure parameters [1] (Å and degrees).
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O=N
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NO
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1.398
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OC
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1.437
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CH(5)
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1.09
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CH(6,7)
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1.102
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O=NO
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114.8
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NOC
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114.7
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OCH(5)
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101.8
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OCH(6,7)
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H(6)CH(7)
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108.1
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Table 3. cis-Methyl Nitrite: Centrifugal Distortion Constants (cm-1). Calc = B3LYP/cc-pVTZ
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Calc |
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Expt [3]
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Delta_J
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2.27 E-07
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2.23938 E-07 (67)
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Delta_JK |
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5.86 E-07
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5.1759 E-07 (25)
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Delta_K |
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2.06 E-06
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1.89466 E-06 (33)
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delta_j |
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6.76 E-08
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6.7014 E-08 (11)
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delta_k |
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2.41 E-07
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2.4237 E-07 (34)
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Phi_J
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10.5 E-13
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1.453 E-13 (68)
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Phi_JK |
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56.9 E-13
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8.37 E-13 (45) |
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Phi_KJ |
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24.7 E-11
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1.094 E-11 (10)
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Phi_K |
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3.68 E-11
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2.5690 E-11 (93) |
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phi_j |
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4.39 E-13
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phi_jk |
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2.15 E-12
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phi_k |
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5.18 E-12
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[1] P.H.Turner, M.J.Corkill. and A.P.Cox, J.Phys.Chem. 83(11),1473(1979).
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[2] P.N.Ghosh, A.Bauder, and H.H.Günthard, Chem.Phys. 53,39(1980).
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[3]
V.Sironneau, P.Chelin, F.Kwabia Tchana, I.Kleiner, O.Pirali, P.Roy,
J.-C.Guillemin, J.Orphal, L.Margulès, R.A.Motiyenko, S.A.Cooke,
W.J.Youngblood, A.Agnew, and C.T.Dewberry, J.Mol.Spectrosc.
267,92(2011).
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Nitrous Acid
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Ethyl Nitrite
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tert-Butyl Nitrite
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Table of Contents |
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Molecules/Nitrogen |
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CH3ONO.html |
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Last
Modified 3 Jan 2016 |
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