Borane carbonyl

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Borane carbonyl
BH3CO.png
Borane-carbonyl-3D-vdW.png
Names
IUPAC name
Borane carbonyl
Other names
Carbonyltrihydroboron,Boron, carbonyltrihydro-, (T-4)-; Borane, compd. with carbon monoxide (1:1); Borane-carbon monoxide (1:1); Borine carbonyl (BH3CO); Carbon monoxide-borane; BH3CO; Boron, carbonyltrihydro
Identifiers
3D model (JSmol)
ChemSpider
  • InChI=1S/CO.BH3/c1-2;/h;1H3
    Key: SJGVUIMZYFHURU-UHFFFAOYSA-N
  • [BH3-]C#[O+]
Properties
CH3BO
Molar mass 41.84 g·mol−1
Appearance colorless gas
Density 1.71 g/L[1]
Melting point −137[1] °C (−215 °F; 136 K)
Boiling point −64[1] °C (−83 °F; 209 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).

Borane carbonyl is the inorganic compound with the formula H3BCO. This colorless gas is the adduct of borane and carbon monoxide. It is usually prepared by combining borane-ether complexes and CO. The compound is mainly of theoretical and pedagogical interest.[2] It reacts with aqueous base to give boranocarbonate H3BCO22−.[3] Bond distances are B−C, 1.529; C−O, 1.140; 1.194 Å. The H−B−H angle is 113.7°. The CO vibrational band is at 2165 cm−1, 22 cm−1 higher than that of free CO.[4]

Experimental data[edit]

[5]

20 04 28 14 23
INChI INChIKey SMILES IUPAC name State Conformation
InChI=1S/CH3BO/c2-1-3/h2H3 ZJUVLBOEAXFSHP-UHFFFAOYSA-N [BH3-][C]=[O+] 1A1 C3V

Enthalpy of vaporization[edit]

Enthalpy of vaporization
ΔvapH (kJ/mol) Temperature (K) Reference Comment
19.7 194 Stull, 1947 Based on data from 134. - 209. K.

Vibrational levels (cm−1)[edit]

Mode Number Symmetry Frequency Comment
Fundamental(cm−1) Reference
1 A1 2380 webbook BH3 s-str
2 A1 2165 webbook CO str
3 A1 1073 webbook BH3 s-deform
4 A1 691 webbook B-C str
5 E 2444 webbook BH3 d-str
6 E 1106 webbook BH3 d-deform
7 E 809 webbook BH3 rock
8 E 313 webbook BCO bend
Source:https://cccbdb.nist.gov/exp2x.asp?casno=13205442&charge=0
Borane Carbonyl Structure

vibrational zero-point energy: 7826.5 cm−1 (from fundamental vibrations)

Rotational Constants (cm−1)[edit]

A B C reference
1 0.28878 1977Ven/Tay:17

Geometric Data[edit]

Point Group C3v[edit]

Internal coordinates[edit]

distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference
Atom 1 Atom 2 Atom 3 Atom 4
rBC 1.534 0.010 1 2 1977Ven/Tay:17
rCO 1.135 0.010 2 3 1977Ven/Tay:17
rHB 1.221 0.001 1 4 1977Ven/Tay:17
aHBC 103.79 0.06 2 1 4 1977Ven/Tay:17
aHBH 114.5 0.15 4 1 5 1977Ven/Tay:17

Cartesians[edit]

Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 -1.3492
C2 0.0000 0.0000 0.1848
O3 0.0000 0.0000 1.3198
H4 0.0000 1.1858 -1.6403
H5 1.0269 -0.5929 -1.6403
H6 -1.0269 -0.5929 -1.6403

Atom - Atom Distances[edit]

Distances in Å

B1 C2 O3 H4 H5 H6
B1 1.5340 2.6690 1.2210 1.2210 1.2210
C2 1.5340 1.1350 2.1764 2.1764 2.1764
O3 2.6690 1.1350 3.1887 3.1887 3.1887
H4 1.2210 2.1764 3.1887 2.0539 2.0539
H5 1.2210 2.1764 3.1887 2.0539 2.0539
H6 1.2210 2.1764 3.1887 2.0539 2.0539

Experimental Bond Angles[edit]

(degrees) from cartesians

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 C2 O3 180.000 C2 B1 H4 103.790
C2 B1 H5 103.790 C2 B1 H6 103.790
H4 B1 H5 114.505 H4 B1 H6 114.505
H5 B1 H6 114.505

Bond descriptions[edit]

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type Count
B-C 1
C#O 1
H-B 3

Connectivity[edit]

Atom 1 Atom 2
B1 C2
B1 H4
B1 H5
B1 H6
C2 O3

Electronic energy levels (cm−1)[edit]

Energy (cm−1) Degeneracy reference description
0 1 1A1

Ionization Energies (eV)[edit]

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.140 0.020 11.920 0.020 webbook

Dipole, Quadrupole and Polarizability[edit]

Electric dipole moment[edit]

State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C3v True 1.698 1.698 1977Ven/Tay:17 C3v 1 1

Electric quadrupole moment[edit]

State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C3v True C3v 1 1

References[edit]

squib reference
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

References[edit]

  1. ^ a b c "Borine carbonyl | 13205-44-2". www.chemicalbook.com.
  2. ^ Greenwood, Norman N.; Earnshaw, Alan (1997). Chemistry of the Elements (2nd ed.). Butterworth-Heinemann. p. 165. ISBN 978-0-08-037941-8.
  3. ^ Alberto, R.; Ortner, K.; Wheatley, N.; Schibli, R.; Schubiger, A. P. (2001). "Synthesis and Properties of Boranocarbonate: A Convenient in Situ CO Source for the Aqueous Preparation of [99mTc(OH2)3(CO)3]+". J. Am. Chem. Soc. 123 (13): 3135–3136. doi:10.1021/ja003932b. PMID 11457025.{{cite journal}}: CS1 maint: uses authors parameter (link)
  4. ^ Jacobsen, H.; Berke, H.; Doering, S.; Kehr, G.; Erker, G.; Froehlich, R.; Meyer, O. (1999). "Lewis Acid Properties of Tris(pentafluorophenyl)borane. Structure and Bonding in L-B(C6F5)3 Complexes". Organometallics. 18: 1724–1735. doi:10.1021/OM981033E.{{cite journal}}: CS1 maint: uses authors parameter (link)
  5. ^ NIST Chemistry WebBook. "NIST Chemistry WebBook". NIST Chemistry WebBook. Archived from the original on 2020-10-28. Retrieved 25 October 2020.