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High-spin electronic states of lanthanide-arene complexes: Nd(benzene) and Nd(naphthalene)
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10.1063/1.4722992
/content/aip/journal/jcp/136/20/10.1063/1.4722992
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4722992

Figures

Image of FIG. 1.
FIG. 1.

PIE spectra of (a) Nd(C6H6) and (b) Nd(C10H8) seeded in a He/Ar (1:1) mixture. The ionization threshold of each complex is located by the intersection point of two dotted lines.

Image of FIG. 2.
FIG. 2.

(a) Experimental ZEKE spectrum of Nd (C6H6) seeded in a He/Ar (1:1) mixture and (b) the simulation (120 K) of the 6A17A1 transition.

Image of FIG. 3.
FIG. 3.

(a) Experimental ZEKE spectrum of Nd (C10H8) seeded in a He/Ar (1:1) mixture and (b) the simulation (50 K) of the 6A7A transition.

Image of FIG. 4.
FIG. 4.

Nd-based valence electron orbitals of the 7A1 state of Nd(C6H6), with the s-based orbital being the highest occupied molecular orbital. These orbitals form the 4f 35d 26s ground electron configuration.

Image of FIG. 5.
FIG. 5.

Nd-based valence electron orbitals of the 7A state of Nd(C10H8), with the s-based orbital being the highest occupied molecular orbital. These orbitals form the 4f 45d6s ground electron configuration.

Tables

Generic image for table
Table I.

Molecular point groups, electronic states, and energies (Erel), metal-carbon distances (RNd−C), the largest benzene-ring dihedral angles (δ, o), and transition energies (ΔEe) of NdL and [NdL]+ (L = C6H6 and C10H8) from MP2 calculations.

Generic image for table
Table II.

AIEs (cm−1), vibrational frequencies (cm−1), and dissociation energies (D0 or D0 +, cm−1) of Nd(C6H6) and Nd(C10H8) from ZEKE spectroscopy and MP2 calculations.

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/content/aip/journal/jcp/136/20/10.1063/1.4722992
2012-05-30
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-spin electronic states of lanthanide-arene complexes: Nd(benzene) and Nd(naphthalene)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4722992
10.1063/1.4722992
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